2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione

C35H22N4O6S — CID 164619361

IUPAC2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2[nH]c(C(=O)c4c[nH]c5ccccc45)c(C(=O)c4c[nH]c5ccccc45)c2C3=O)cc1
InChIInChI=1S/C35H22N4O6S/c1-18-10-12-19(13-11-18)46(44,45)39-15-14-22-31(39)35(43)30-28(32(22)40)27(33(41)23-16-36-25-8-4-2-6-20(23)25)29(38-30)34(42)24-17-37-26-9-5-3-7-21(24)26/h2-17,36-38H,1H3
InChIKeyCOOVTBAFFWJKAL-UHFFFAOYSA-N
MW626.65 g/mol
LogP5.56
Rot. Bonds6

About 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione

2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione (PubChem CID 164619361) has the molecular formula C35H22N4O6S and a molecular weight of 626.65 g/mol. Its IUPAC name is 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione.

Molecular Properties

Compound Name2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione
PubChem CID164619361
Molecular FormulaC35H22N4O6S
Molecular Weight626.65 g/mol
Exact Mass626.13
IUPAC Name2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2[nH]c(C(=O)c4c[nH]c5ccccc45)c(C(=O)c4c[nH]c5ccccc45)c2C3=O)cc1
InChIInChI=1S/C35H22N4O6S/c1-18-10-12-19(13-11-18)46(44,45)39-15-14-22-31(39)35(43)30-28(32(22)40)27(33(41)23-16-36-25-8-4-2-6-20(23)25)29(38-30)34(42)24-17-37-26-9-5-3-7-21(24)26/h2-17,36-38H,1H3
InChIKeyCOOVTBAFFWJKAL-UHFFFAOYSA-N
XLogP5.56
TPSA154.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione?
The IUPAC name of 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione (CID 164619361) is 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione.
What is the SMILES notation for 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione?
The canonical SMILES for 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione is Cc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2[nH]c(C(=O)c4c[nH]c5ccccc45)c(C(=O)c4c[nH]c5ccccc45)c2C3=O)cc1.
What is the InChIKey of 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione?
The InChIKey is COOVTBAFFWJKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O6S/c1-18-10-12-19(13-11-18)46(44,45)39-15-14-22-31(39)35(43)30-28(32(22)40)27(33(41)23-16-36-25-8-4-2-6-20(23)25)29(38-30)34(42)24-17-37-26-9-5-3-7-21(24)26/h2-17,36-38H,1H3.
What are the key properties of 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione?
2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione has a molecular weight of 626.65 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione is sourced from PubChem (CID 164619361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).