3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione

C26H19N3O4S — CID 164624024

IUPAC3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c(c(-c4c[nH]c5ccccc45)cn2C)C3=O)cc1
InChIInChI=1S/C26H19N3O4S/c1-15-7-9-16(10-8-15)34(32,33)29-12-11-18-23(29)26(31)24-22(25(18)30)20(14-28(24)2)19-13-27-21-6-4-3-5-17(19)21/h3-14,27H,1-2H3
InChIKeyCECNXHVMEREREQ-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.30
Rot. Bonds3

About 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione

3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione (PubChem CID 164624024) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione
PubChem CID164624024
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c(c(-c4c[nH]c5ccccc45)cn2C)C3=O)cc1
InChIInChI=1S/C26H19N3O4S/c1-15-7-9-16(10-8-15)34(32,33)29-12-11-18-23(29)26(31)24-22(25(18)30)20(14-28(24)2)19-13-27-21-6-4-3-5-17(19)21/h3-14,27H,1-2H3
InChIKeyCECNXHVMEREREQ-UHFFFAOYSA-N
XLogP4.30
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione?
The IUPAC name of 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione (CID 164624024) is 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione is Cc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c(c(-c4c[nH]c5ccccc45)cn2C)C3=O)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione?
The InChIKey is CECNXHVMEREREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c1-15-7-9-16(10-8-15)34(32,33)29-12-11-18-23(29)26(31)24-22(25(18)30)20(14-28(24)2)19-13-27-21-6-4-3-5-17(19)21/h3-14,27H,1-2H3.
What are the key properties of 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione?
3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione has a molecular weight of 469.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione is sourced from PubChem (CID 164624024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).