3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione

C26H19N3O4S — CID 164613860

IUPAC3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c(-c4c[nH]c5ccccc45)cn(C)c2C3=O)cc1
InChIInChI=1S/C26H19N3O4S/c1-15-7-9-16(10-8-15)34(32,33)29-12-11-18-23(29)26(31)22-20(14-28(2)24(22)25(18)30)19-13-27-21-6-4-3-5-17(19)21/h3-14,27H,1-2H3
InChIKeyCWZMXVUSWQUROD-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.30
Rot. Bonds3

About 3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione

3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione (PubChem CID 164613860) 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-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione
PubChem CID164613860
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c(-c4c[nH]c5ccccc45)cn(C)c2C3=O)cc1
InChIInChI=1S/C26H19N3O4S/c1-15-7-9-16(10-8-15)34(32,33)29-12-11-18-23(29)26(31)22-20(14-28(2)24(22)25(18)30)19-13-27-21-6-4-3-5-17(19)21/h3-14,27H,1-2H3
InChIKeyCWZMXVUSWQUROD-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-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione?
The IUPAC name of 3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione (CID 164613860) is 3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione is Cc1ccc(S(=O)(=O)n2ccc3c2C(=O)c2c(-c4c[nH]c5ccccc45)cn(C)c2C3=O)cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione?
The InChIKey is CWZMXVUSWQUROD-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)22-20(14-28(2)24(22)25(18)30)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-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione?
3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-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-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione is sourced from PubChem (CID 164613860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).