5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C29H18ClF2N3O4S — CID 58132596

About 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132596) has the molecular formula C29H18ClF2N3O4S and a molecular weight of 578.00 g/mol. Its IUPAC name is 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132596
• Molecular Formula: C29H18ClF2N3O4S
• Molecular Weight: 578.00 g/mol
• Exact Mass: 577.07
• IUPAC Name: 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: N#Cc1ccc(S(=O)(=O)NC(=O)c2c(C3=CC=CCC3=O)c3cc(Cl)ccc3n2Cc2cc(F)ccc2F)cc1
• InChI: InChI=1S/C29H18ClF2N3O4S/c30-19-7-12-25-23(14-19)27(22-3-1-2-4-26(22)36)28(35(25)16-18-13-20(31)8-11-24(18)32)29(37)34-40(38,39)21-9-5-17(15-33)6-10-21/h1-3,5-14H,4,16H2,(H,34,37)
• InChIKey: OZXBDNHASJIWNV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 109.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.00
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The IUPAC name of 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132596) is 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

What is the SMILES notation for 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The canonical SMILES for 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is N#Cc1ccc(S(=O)(=O)NC(=O)c2c(C3=CC=CCC3=O)c3cc(Cl)ccc3n2Cc2cc(F)ccc2F)cc1.

What is the InChIKey of 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The InChIKey is OZXBDNHASJIWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF2N3O4S/c30-19-7-12-25-23(14-19)27(22-3-1-2-4-26(22)36)28(35(25)16-18-13-20(31)8-11-24(18)32)29(37)34-40(38,39)21-9-5-17(15-33)6-10-21/h1-3,5-14H,4,16H2,(H,34,37).

What are the key properties of 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 578.00 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).