6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C29H23Cl2N3O4S — CID 58132803

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

6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132803) has the molecular formula C29H23Cl2N3O4S and a molecular weight of 580.49 g/mol. Its IUPAC name is 6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132803
• Molecular Formula: C29H23Cl2N3O4S
• Molecular Weight: 580.49 g/mol
• Exact Mass: 579.08
• IUPAC Name: 6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: Cc1cc2c(C3=CC=CCC3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1Cl
• InChI: InChI=1S/C29H23Cl2N3O4S/c1-16-12-21-24(14-22(16)30)34(15-18-13-17-6-2-4-8-23(17)32-28(18)31)27(26(21)20-7-3-5-9-25(20)35)29(36)33-39(37,38)19-10-11-19/h2-8,12-14,19H,9-11,15H2,1H3,(H,33,36)
• InChIKey: PUXUFXVUIAKLKR-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132803) is 6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

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

The canonical SMILES for 6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is Cc1cc2c(C3=CC=CCC3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1Cl.

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

The InChIKey is PUXUFXVUIAKLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O4S/c1-16-12-21-24(14-22(16)30)34(15-18-13-17-6-2-4-8-23(17)32-28(18)31)27(26(21)20-7-3-5-9-25(20)35)29(36)33-39(37,38)19-10-11-19/h2-8,12-14,19H,9-11,15H2,1H3,(H,33,36).

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

6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).