2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole

C31H26N2O2S — CID 118885471

IUPAC2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H26N2O2S/c1-22-16-18-25(19-17-22)36(34,35)33-29-15-9-7-13-27(29)31(23-10-4-3-5-11-23)30(33)20-24-21-32(2)28-14-8-6-12-26(24)28/h3-19,21H,20H2,1-2H3
InChIKeyMBOLKDRALLJEII-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.94
Rot. Bonds5

About 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole

2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole (PubChem CID 118885471) has the molecular formula C31H26N2O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole.

Molecular Properties

Compound Name2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole
PubChem CID118885471
Molecular FormulaC31H26N2O2S
Molecular Weight490.63 g/mol
Exact Mass490.17
IUPAC Name2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(-c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H26N2O2S/c1-22-16-18-25(19-17-22)36(34,35)33-29-15-9-7-13-27(29)31(23-10-4-3-5-11-23)30(33)20-24-21-32(2)28-14-8-6-12-26(24)28/h3-19,21H,20H2,1-2H3
InChIKeyMBOLKDRALLJEII-UHFFFAOYSA-N
XLogP6.94
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
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N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
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pyrrolidinylindole, (R)-5b
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Substituted phenylsulfonyltryptamine, 11j
CID 23655465
4-[3-(2-Dimethylamino-ethyl)-indole-1-sulfonyl]-phenylamine
CID 23757270
N-[2-(1H-Indol-3-yl)-ethyl]4-pentyl-benzenesulfonamide
CID 3775371
n1-(4-Aminobenzenesulfonyl)skatole
CID 10356663
N-benzenesulfonylgramine antagonist, 8
CID 11723168

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole?
The IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole (CID 118885471) is 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole.
What is the SMILES notation for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole?
The canonical SMILES for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole is Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(-c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole?
The InChIKey is MBOLKDRALLJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2S/c1-22-16-18-25(19-17-22)36(34,35)33-29-15-9-7-13-27(29)31(23-10-4-3-5-11-23)30(33)20-24-21-32(2)28-14-8-6-12-26(24)28/h3-19,21H,20H2,1-2H3.
What are the key properties of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole?
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole has a molecular weight of 490.63 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylindole is sourced from PubChem (CID 118885471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).