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

C26H19ClN2O3 — CID 58240902

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

5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (PubChem CID 58240902) has the molecular formula C26H19ClN2O3 and a molecular weight of 442.90 g/mol. Its IUPAC name is 5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• PubChem CID: 58240902
• Molecular Formula: C26H19ClN2O3
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.11
• IUPAC Name: 5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• SMILES: Cc1ccc2cc(Cn3c(C(=O)O)c(C4=CC=CCC4=O)c4cc(Cl)ccc43)ccc2n1
• InChI: InChI=1S/C26H19ClN2O3/c1-15-6-8-17-12-16(7-10-21(17)28-15)14-29-22-11-9-18(27)13-20(22)24(25(29)26(31)32)19-4-2-3-5-23(19)30/h2-4,6-13H,5,14H2,1H3,(H,31,32)
• InChIKey: OIWHODZYDIJBGV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (CID 58240902) is 5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

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

The canonical SMILES for 5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is Cc1ccc2cc(Cn3c(C(=O)O)c(C4=CC=CCC4=O)c4cc(Cl)ccc43)ccc2n1.

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

The InChIKey is OIWHODZYDIJBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3/c1-15-6-8-17-12-16(7-10-21(17)28-15)14-29-22-11-9-18(27)13-20(22)24(25(29)26(31)32)19-4-2-3-5-23(19)30/h2-4,6-13H,5,14H2,1H3,(H,31,32).

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

5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid has a molecular weight of 442.90 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(2-methylquinolin-6-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).