6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

C27H16ClFN2O4 — CID 91598483

About 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 91598483) has the molecular formula C27H16ClFN2O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
• PubChem CID: 91598483
• Molecular Formula: C27H16ClFN2O4
• Molecular Weight: 486.89 g/mol
• Exact Mass: 486.08
• IUPAC Name: 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
• SMILES: O=C(O)c1c(C2C=CC=CC2=O)c2c3occc3c(F)cc2n1Cc1cc(Cl)nc2ccccc12
• InChI: InChI=1S/C27H16ClFN2O4/c28-22-11-14(15-5-1-3-7-19(15)30-22)13-31-20-12-18(29)16-9-10-35-26(16)24(20)23(25(31)27(33)34)17-6-2-4-8-21(17)32/h1-12,17H,13H2,(H,33,34)
• InChIKey: DHAIRNLUTCTMPY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.89
LogP ≤ 5	6.25
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-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

The IUPAC name of 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (CID 91598483) is 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

What is the SMILES notation for 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

The canonical SMILES for 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is O=C(O)c1c(C2C=CC=CC2=O)c2c3occc3c(F)cc2n1Cc1cc(Cl)nc2ccccc12.

What is the InChIKey of 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

The InChIKey is DHAIRNLUTCTMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClFN2O4/c28-22-11-14(15-5-1-3-7-19(15)30-22)13-31-20-12-18(29)16-9-10-35-26(16)24(20)23(25(31)27(33)34)17-6-2-4-8-21(17)32/h1-12,17H,13H2,(H,33,34).

What are the key properties of 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 486.89 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloroquinolin-4-yl)methyl]-4-fluoro-8-(6-oxocyclohexa-2,4-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 91598483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).