6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid

C27H19ClN2O4 — CID 162142486

About 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid

6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (PubChem CID 162142486) has the molecular formula C27H19ClN2O4 and a molecular weight of 470.91 g/mol. Its IUPAC name is 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
• PubChem CID: 162142486
• Molecular Formula: C27H19ClN2O4
• Molecular Weight: 470.91 g/mol
• Exact Mass: 470.10
• IUPAC Name: 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
• SMILES: O=C1CC=CC=C1c1c(C(=O)O)n(Cc2cc3ccccc3nc2Cl)c2ccc3c(c12)OCC3
• InChI: InChI=1S/C27H19ClN2O4/c28-26-17(13-16-5-1-3-7-19(16)29-26)14-30-20-10-9-15-11-12-34-25(15)23(20)22(24(30)27(32)33)18-6-2-4-8-21(18)31/h1-7,9-10,13H,8,11-12,14H2,(H,32,33)
• InChIKey: VBMVCWDMGGZQMV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

The IUPAC name of 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (CID 162142486) is 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid.

What is the SMILES notation for 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

The canonical SMILES for 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid is O=C1CC=CC=C1c1c(C(=O)O)n(Cc2cc3ccccc3nc2Cl)c2ccc3c(c12)OCC3.

What is the InChIKey of 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

The InChIKey is VBMVCWDMGGZQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O4/c28-26-17(13-16-5-1-3-7-19(16)29-26)14-30-20-10-9-15-11-12-34-25(15)23(20)22(24(30)27(32)33)18-6-2-4-8-21(18)31/h1-7,9-10,13H,8,11-12,14H2,(H,32,33).

What are the key properties of 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid has a molecular weight of 470.91 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloroquinolin-3-yl)methyl]-8-(6-oxocyclohexa-1,3-dien-1-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 162142486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).