1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C31H28ClN3O6S2 — CID 58132378

About 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132378) has the molecular formula C31H28ClN3O6S2 and a molecular weight of 638.17 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132378
• Molecular Formula: C31H28ClN3O6S2
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.11
• IUPAC Name: 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: CS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(C3=CC=CCC3=O)c3cc(Cl)ccc3n2Cc2cccc(CN)c2)c1
• InChI: InChI=1S/C31H28ClN3O6S2/c1-42(38,39)19-22-8-5-9-24(15-22)43(40,41)34-31(37)30-29(25-10-2-3-11-28(25)36)26-16-23(32)12-13-27(26)35(30)18-21-7-4-6-20(14-21)17-33/h2-10,12-16H,11,17-19,33H2,1H3,(H,34,37)
• InChIKey: RYIRCFHWFGUYCK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 145.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132378) is 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is CS(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(C3=CC=CCC3=O)c3cc(Cl)ccc3n2Cc2cccc(CN)c2)c1.

What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The InChIKey is RYIRCFHWFGUYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O6S2/c1-42(38,39)19-22-8-5-9-24(15-22)43(40,41)34-31(37)30-29(25-10-2-3-11-28(25)36)26-16-23(32)12-13-27(26)35(30)18-21-7-4-6-20(14-21)17-33/h2-10,12-16H,11,17-19,33H2,1H3,(H,34,37).

What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 638.17 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(aminomethyl)phenyl]methyl]-5-chloro-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).