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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:01:27 UTC

Update Date

2021-09-26 23:15:23 UTC

HMDB ID

HMDB0258457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate

Description

2,10-diethyl 6-methoxy-5H,7H-indolo[2,3-b]carbazole-2,10-dicarboxylate belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on 2,10-diethyl 6-methoxy-5H,7H-indolo[2,3-b]carbazole-2,10-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112122012D          

 32 36  0  0  0  0            999 V2000
    8.0013    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0258457
     RDKit          3D
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
 54 58  0  0  0  0  0  0  0  0999 V2000
    5.9655    4.4363   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    4.2094    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.9401    0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    1.7495    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    1.8318    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.4462    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -0.6781    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.9480    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -2.0651    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -3.1407    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -2.7750    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -3.5463    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -4.9365    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -5.7549   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -2.8736    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -3.3189    0.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -2.2711    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -2.2098   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.9899   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    0.1776   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4384   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835    1.4639   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    2.6686   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    3.8901   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332    4.0051   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.0977   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.0966    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.4915    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.7328    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.3828    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.9521    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.2772    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    5.4704   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    4.4096    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    3.7464   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    4.4851    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    4.9489    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021   -0.5800    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -2.7910    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -4.1394    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -6.2218   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -5.1844   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -6.5871   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -4.3349    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -3.1223   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366   -0.9685   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967    4.0774    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    4.7001   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    3.0484   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    4.7805   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    4.2905   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0041   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.3454    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.1544    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  6  1  0
 31  9  1  0
 30 11  1  0
 28 15  2  0
 27 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
M  END


  Mrv1652309112122012D          

 32 36  0  0  0  0            999 V2000
    8.0013    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258457

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC2=C(NC3=C(OC)C4=C(C=C23)C2=C(N4)C=CC(=C2)C(=O)OCC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O5/c1-4-31-24(28)13-6-8-19-15(10-13)17-12-18-16-11-14(25(29)32-5-2)7-9-20(16)27-22(18)23(30-3)21(17)26-19/h6-12,26-27H,4-5H2,1-3H3

> <INCHI_KEY>
BMTPVPNVQOYGAP-UHFFFAOYSA-N

> <FORMULA>
C25H22N2O5

> <MOLECULAR_WEIGHT>
430.46

> <EXACT_MASS>
430.152871816

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.80308926190989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,10-diethyl 6-methoxy-5H,7H-indolo[2,3-b]carbazole-2,10-dicarboxylate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.7714241343333335

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.654586277355154

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.545689427852365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.941452750705909

> <JCHEM_POLAR_SURFACE_AREA>
93.41000000000001

> <JCHEM_REFRACTIVITY>
120.89739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,10-diethyl 6-methoxy-5H,7H-indolo[2,3-b]carbazole-2,10-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258457
     RDKit          3D
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
 54 58  0  0  0  0  0  0  0  0999 V2000
    5.9655    4.4363   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    4.2094    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.9401    0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    1.7495    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    1.8318    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.4462    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -0.6781    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.9480    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -2.0651    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -3.1407    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -2.7750    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -3.5463    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -4.9365    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -5.7549   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -2.8736    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -3.3189    0.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -2.2711    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -2.2098   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.9899   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    0.1776   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4384   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835    1.4639   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    2.6686   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    3.8901   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332    4.0051   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.0977   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.0966    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.4915    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.7328    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.3828    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.9521    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.2772    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    5.4704   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    4.4096    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    3.7464   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    4.4851    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    4.9489    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021   -0.5800    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -2.7910    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -4.1394    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -6.2218   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -5.1844   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -6.5871   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -4.3349    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -3.1223   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366   -0.9685   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967    4.0774    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    4.7001   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    3.0484   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    4.7805   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    4.2905   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0041   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.3454    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.1544    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  6  1  0
 31  9  1  0
 30 11  1  0
 28 15  2  0
 27 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.936   5.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.404   5.152   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.778   3.745   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.246   3.584   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.341   4.830   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.620   2.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.088   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.462   0.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.367  -0.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.899  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.525   0.931   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.462  -1.883   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.997  -1.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.664  -2.177   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.330  -1.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.330   0.133   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.664   0.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.997   0.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.865   0.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.960  -0.637   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.865  -1.883   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.428  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.198   0.931   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.707   2.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.239   2.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.081   3.584   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.986   4.830   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.451   3.745   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.077   5.152   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.609   5.313   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.664  -3.717   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.330  -4.487   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17    8   13                                                  
CONECT   19   16   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   14   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0258457
HETATM    1  C1  UNL     1       5.966   4.436  -0.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.950   4.209   0.780  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.375   2.940   0.765  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.069   1.749   0.904  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.312   1.832   1.054  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.433   0.446   0.884  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.218  -0.678   1.030  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.675  -1.948   1.020  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.311  -2.065   0.857  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.516  -3.141   0.806  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.224  -2.775   0.631  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.085  -3.546   0.524  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.138  -4.937   0.593  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.312  -5.755  -0.545  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.110  -2.874   0.347  1.00  0.00           C  
HETATM   16  N2  UNL     1      -2.376  -3.319   0.210  1.00  0.00           N  
HETATM   17  C12 UNL     1      -3.214  -2.271   0.060  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.582  -2.210  -0.111  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.255  -0.990  -0.249  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.525   0.178  -0.211  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.238   1.438  -0.355  1.00  0.00           C  
HETATM   22  O4  UNL     1      -6.483   1.464  -0.510  1.00  0.00           O  
HETATM   23  O5  UNL     1      -4.592   2.669  -0.330  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.295   3.890  -0.471  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.033   4.005  -1.763  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.167   0.098  -0.039  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.489  -1.097   0.098  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.178  -1.491   0.277  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.022  -0.733   0.386  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.188  -1.383   0.564  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.493  -0.952   0.706  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.074   0.277   0.723  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.856   5.470  -0.735  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.989   4.410   0.139  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.871   3.746  -1.148  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.411   4.485   1.750  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.128   4.949   0.617  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.302  -0.580   1.160  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.342  -2.791   1.140  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.825  -4.139   0.889  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.672  -6.222  -0.760  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.693  -5.184  -1.419  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.985  -6.587  -0.249  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.625  -4.335   0.225  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.160  -3.122  -0.142  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.337  -0.969  -0.383  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.997   4.077   0.357  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.512   4.700  -0.389  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.035   3.048  -2.300  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.563   4.781  -2.404  1.00  0.00           H  
HETATM   51  H19 UNL     1      -7.111   4.290  -1.609  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.592   1.004  -0.009  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.050   0.345   0.334  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.474   1.154   0.610  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   32
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   31
CONECT   10   11   40
CONECT   11   12   12   30
CONECT   12   13   15
CONECT   13   14
CONECT   14   41   42   43
CONECT   15   16   28   28
CONECT   16   17   44
CONECT   17   18   18   27
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   21   26
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   47   48
CONECT   25   49   50   51
CONECT   26   27   27   52
CONECT   27   28
CONECT   28   29
CONECT   29   30   30   53
CONECT   30   31
CONECT   31   32   32
CONECT   32   54
END

HMDB0258457
     RDKit          3D
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate
 54 58  0  0  0  0  0  0  0  0999 V2000
    5.9655    4.4363   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    4.2094    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.9401    0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    1.7495    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    1.8318    1.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    0.4462    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -0.6781    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.9480    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -2.0651    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -3.1407    0.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -2.7750    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -3.5463    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -4.9365    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -5.7549   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -2.8736    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -3.3189    0.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -2.2711    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -2.2098   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.9899   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249    0.1776   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4384   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835    1.4639   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    2.6686   -0.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    3.8901   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332    4.0051   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.0977   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.0966    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.4915    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.7328    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.3828    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.9521    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.2772    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    5.4704   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    4.4096    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    3.7464   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    4.4851    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    4.9489    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021   -0.5800    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416   -2.7910    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -4.1394    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -6.2218   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -5.1844   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -6.5871   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -4.3349    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601   -3.1223   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366   -0.9685   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967    4.0774    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    4.7001   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    3.0484   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    4.7805   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108    4.2905   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0041   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    0.3454    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    1.1544    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  6  1  0
 31  9  1  0
 30 11  1  0
 28 15  2  0
 27 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,10-Diethyl 6-methoxy-5H,7H-indolo[2,3-b]carbazole-2,10-dicarboxylic acid	Generator
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylic acid	Generator

Chemical Formula

C₂₅H₂₂N₂O₅

Average Molecular Weight

430.46

Monoisotopic Molecular Weight

430.152871816

IUPAC Name

2,10-diethyl 6-methoxy-5H,7H-indolo[2,3-b]carbazole-2,10-dicarboxylate

Traditional Name

2,10-diethyl 6-methoxy-5H,7H-indolo[2,3-b]carbazole-2,10-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=CC2=C(NC3=C(OC)C4=C(C=C23)C2=C(N4)C=CC(=C2)C(=O)OCC)C=C1

InChI Identifier

InChI=1S/C25H22N2O5/c1-4-31-24(28)13-6-8-19-15(10-13)17-12-18-16-11-14(25(29)32-5-2)7-9-20(16)27-22(18)23(30-3)21(17)26-19/h6-12,26-27H,4-5H2,1-3H3

InChI Key

BMTPVPNVQOYGAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Indolecarboxylic acid
Indolecarboxylic acid derivative
Pyrroloindole
Indole
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Carboxylic acid derivative
Ether
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.92	ALOGPS
logP	4.77	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.41 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.9 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.572	30932474
DeepCCS	[M+Na]+	212.996	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate	CCOC(=O)C1=CC2=C(NC3=C(OC)C4=C(C=C23)C2=C(N4)C=CC(=C2)C(=O)OCC)C=C1	5110.7	Standard polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate	CCOC(=O)C1=CC2=C(NC3=C(OC)C4=C(C=C23)C2=C(N4)C=CC(=C2)C(=O)OCC)C=C1	4066.6	Standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate	CCOC(=O)C1=CC2=C(NC3=C(OC)C4=C(C=C23)C2=C(N4)C=CC(=C2)C(=O)OCC)C=C1	4317.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,1TMS,isomer #1	CCOC(=O)C1=CC=C2[NH]C3=C(OC)C4=C(C=C3C2=C1)C1=CC(C(=O)OCC)=CC=C1N4[Si](C)(C)C	4351.2	Semi standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,1TMS,isomer #1	CCOC(=O)C1=CC=C2[NH]C3=C(OC)C4=C(C=C3C2=C1)C1=CC(C(=O)OCC)=CC=C1N4[Si](C)(C)C	3885.1	Standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,1TMS,isomer #1	CCOC(=O)C1=CC=C2[NH]C3=C(OC)C4=C(C=C3C2=C1)C1=CC(C(=O)OCC)=CC=C1N4[Si](C)(C)C	4830.6	Standard polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,2TMS,isomer #1	CCOC(=O)C1=CC=C2C(=C1)C1=CC3=C(C(OC)=C1N2[Si](C)(C)C)N([Si](C)(C)C)C1=CC=C(C(=O)OCC)C=C31	4220.8	Semi standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,2TMS,isomer #1	CCOC(=O)C1=CC=C2C(=C1)C1=CC3=C(C(OC)=C1N2[Si](C)(C)C)N([Si](C)(C)C)C1=CC=C(C(=O)OCC)C=C31	3825.0	Standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,2TMS,isomer #1	CCOC(=O)C1=CC=C2C(=C1)C1=CC3=C(C(OC)=C1N2[Si](C)(C)C)N([Si](C)(C)C)C1=CC=C(C(=O)OCC)C=C31	4395.4	Standard polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=CC=C2[NH]C3=C(OC)C4=C(C=C3C2=C1)C1=CC(C(=O)OCC)=CC=C1N4[Si](C)(C)C(C)(C)C	4455.4	Semi standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=CC=C2[NH]C3=C(OC)C4=C(C=C3C2=C1)C1=CC(C(=O)OCC)=CC=C1N4[Si](C)(C)C(C)(C)C	4065.9	Standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,1TBDMS,isomer #1	CCOC(=O)C1=CC=C2[NH]C3=C(OC)C4=C(C=C3C2=C1)C1=CC(C(=O)OCC)=CC=C1N4[Si](C)(C)C(C)(C)C	4798.3	Standard polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,2TBDMS,isomer #1	CCOC(=O)C1=CC=C2C(=C1)C1=CC3=C(C(OC)=C1N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)OCC)C=C31	4422.0	Semi standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,2TBDMS,isomer #1	CCOC(=O)C1=CC=C2C(=C1)C1=CC3=C(C(OC)=C1N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)OCC)C=C31	4168.4	Standard non polar	33892256
Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate,2TBDMS,isomer #1	CCOC(=O)C1=CC=C2C(=C1)C1=CC3=C(C(OC)=C1N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=C(C(=O)OCC)C=C31	4449.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0570-3019000000-3eb1b6bbcf872417fe24	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8021280

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9845566

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate (HMDB0258457)

MOL for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

3D MOL for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

3D SDF for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

3D-SDF for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

PDB for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

3D PDB for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

SMILES for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

INCHI for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

Structure for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

3D Structure for HMDB0258457 (Diethyl 6-methoxy-5,7-dihydroindolo[2,3-b]carbazole-2,10-dicarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra