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

C23H16ClF3N2O4S — CID 58132480

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

5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide (PubChem CID 58132480) has the molecular formula C23H16ClF3N2O4S and a molecular weight of 508.91 g/mol. Its IUPAC name is 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide
• PubChem CID: 58132480
• Molecular Formula: C23H16ClF3N2O4S
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.05
• IUPAC Name: 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1Cc1ccc(F)c(F)c1F
• InChI: InChI=1S/C23H16ClF3N2O4S/c1-34(32,33)28-23(31)22-19(14-4-2-3-5-18(14)30)15-10-13(24)7-9-17(15)29(22)11-12-6-8-16(25)21(27)20(12)26/h2-4,6-10H,5,11H2,1H3,(H,28,31)
• InChIKey: FGNWIXVGSWCNOM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 85.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide (CID 58132480) is 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(Cl)ccc2n1Cc1ccc(F)c(F)c1F.

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

The InChIKey is FGNWIXVGSWCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O4S/c1-34(32,33)28-23(31)22-19(14-4-2-3-5-18(14)30)15-10-13(24)7-9-17(15)29(22)11-12-6-8-16(25)21(27)20(12)26/h2-4,6-10H,5,11H2,1H3,(H,28,31).

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

5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide has a molecular weight of 508.91 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 58132480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).