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

C28H20Cl2FN3O4S — CID 58132866

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

5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132866) has the molecular formula C28H20Cl2FN3O4S and a molecular weight of 584.46 g/mol. Its IUPAC name is 5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132866
• Molecular Formula: C28H20Cl2FN3O4S
• Molecular Weight: 584.46 g/mol
• Exact Mass: 583.05
• IUPAC Name: 5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: O=C1CC=CC=C1c1c(C(=O)NS(=O)(=O)C2CC2)n(Cc2cnc3ccc(F)cc3c2Cl)c2ccc(Cl)cc12
• InChI: InChI=1S/C28H20Cl2FN3O4S/c29-16-5-10-23-21(11-16)25(19-3-1-2-4-24(19)35)27(28(36)33-39(37,38)18-7-8-18)34(23)14-15-13-32-22-9-6-17(31)12-20(22)26(15)30/h1-3,5-6,9-13,18H,4,7-8,14H2,(H,33,36)
• InChIKey: DOBQCLOMXCIAKF-UHFFFAOYSA-N
• XLogP: 5.82
• 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	584.46
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132866) is 5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

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

The canonical SMILES for 5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is O=C1CC=CC=C1c1c(C(=O)NS(=O)(=O)C2CC2)n(Cc2cnc3ccc(F)cc3c2Cl)c2ccc(Cl)cc12.

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

The InChIKey is DOBQCLOMXCIAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2FN3O4S/c29-16-5-10-23-21(11-16)25(19-3-1-2-4-24(19)35)27(28(36)33-39(37,38)18-7-8-18)34(23)14-15-13-32-22-9-6-17(31)12-20(22)26(15)30/h1-3,5-6,9-13,18H,4,7-8,14H2,(H,33,36).

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

5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 584.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).