1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid

C26H17ClF2N2O3 — CID 58241007

About 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid

1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (PubChem CID 58241007) has the molecular formula C26H17ClF2N2O3 and a molecular weight of 478.88 g/mol. Its IUPAC name is 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• PubChem CID: 58241007
• Molecular Formula: C26H17ClF2N2O3
• Molecular Weight: 478.88 g/mol
• Exact Mass: 478.09
• IUPAC Name: 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• SMILES: Cc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3cc4ccc(F)cc4nc3Cl)c2cc1F
• InChI: InChI=1S/C26H17ClF2N2O3/c1-13-8-18-21(11-19(13)29)31(24(26(33)34)23(18)17-4-2-3-5-22(17)32)12-15-9-14-6-7-16(28)10-20(14)30-25(15)27/h2-4,6-11H,5,12H2,1H3,(H,33,34)
• InChIKey: OYSCHNSOZCSBAC-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.88
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

The IUPAC name of 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (CID 58241007) is 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is Cc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3cc4ccc(F)cc4nc3Cl)c2cc1F.

What is the InChIKey of 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

The InChIKey is OYSCHNSOZCSBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF2N2O3/c1-13-8-18-21(11-19(13)29)31(24(26(33)34)23(18)17-4-2-3-5-22(17)32)12-15-9-14-6-7-16(28)10-20(14)30-25(15)27/h2-4,6-11H,5,12H2,1H3,(H,33,34).

What are the key properties of 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid has a molecular weight of 478.88 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-7-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58241007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).