6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

C23H13ClF2N2O4 — CID 58371652

About 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid

6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 58371652) has the molecular formula C23H13ClF2N2O4 and a molecular weight of 454.82 g/mol. Its IUPAC name is 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
• PubChem CID: 58371652
• Molecular Formula: C23H13ClF2N2O4
• Molecular Weight: 454.82 g/mol
• Exact Mass: 454.05
• IUPAC Name: 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
• SMILES: O=C1CC=CC=C1c1c(C(=O)O)n(Cc2cc(Cl)ncc2F)c2cc(F)c3ccoc3c12
• InChI: InChI=1S/C23H13ClF2N2O4/c24-18-7-11(15(26)9-27-18)10-28-16-8-14(25)12-5-6-32-22(12)20(16)19(21(28)23(30)31)13-3-1-2-4-17(13)29/h1-3,5-9H,4,10H2,(H,30,31)
• InChIKey: MCHHKSTXIRREKX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.82
LogP ≤ 5	5.37
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-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

The IUPAC name of 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (CID 58371652) is 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

What is the SMILES notation for 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

The canonical SMILES for 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is O=C1CC=CC=C1c1c(C(=O)O)n(Cc2cc(Cl)ncc2F)c2cc(F)c3ccoc3c12.

What is the InChIKey of 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

The InChIKey is MCHHKSTXIRREKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF2N2O4/c24-18-7-11(15(26)9-27-18)10-28-16-8-14(25)12-5-6-32-22(12)20(16)19(21(28)23(30)31)13-3-1-2-4-17(13)29/h1-3,5-9H,4,10H2,(H,30,31).

What are the key properties of 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 454.82 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-5-fluoro-4-pyridinyl)methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 58371652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).