6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid

C27H19ClFN3O5 — CID 88914136

About 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid

6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (PubChem CID 88914136) has the molecular formula C27H19ClFN3O5 and a molecular weight of 519.92 g/mol. Its IUPAC name is 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
• PubChem CID: 88914136
• Molecular Formula: C27H19ClFN3O5
• Molecular Weight: 519.92 g/mol
• Exact Mass: 519.10
• IUPAC Name: 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
• SMILES: COc1ccc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCO5)c(Cl)nc2c1
• InChI: InChI=1S/C27H19ClFN3O5/c1-36-15-5-4-13-9-14(25(28)31-19(13)10-15)12-32-20-11-18(29)16-6-8-37-24(16)22(20)21(23(32)27(34)35)17-3-2-7-30-26(17)33/h2-5,7,9-11H,6,8,12H2,1H3,(H,30,33)(H,34,35)
• InChIKey: PEAHBGBGZAWOOM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.92
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

The IUPAC name of 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (CID 88914136) is 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid.

What is the SMILES notation for 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

The canonical SMILES for 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid is COc1ccc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCO5)c(Cl)nc2c1.

What is the InChIKey of 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

The InChIKey is PEAHBGBGZAWOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O5/c1-36-15-5-4-13-9-14(25(28)31-19(13)10-15)12-32-20-11-18(29)16-6-8-37-24(16)22(20)21(23(32)27(34)35)17-3-2-7-30-26(17)33/h2-5,7,9-11H,6,8,12H2,1H3,(H,30,33)(H,34,35).

What are the key properties of 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid?

6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid has a molecular weight of 519.92 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 88914136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).