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

C27H19ClFN3O4 — CID 25173860

About 6-[(2-chloro-7-methylquinolin-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-methylquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (PubChem CID 25173860) has the molecular formula C27H19ClFN3O4 and a molecular weight of 503.92 g/mol. Its IUPAC name is 6-[(2-chloro-7-methylquinolin-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-methylquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
• PubChem CID: 25173860
• Molecular Formula: C27H19ClFN3O4
• Molecular Weight: 503.92 g/mol
• Exact Mass: 503.10
• IUPAC Name: 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
• SMILES: Cc1ccc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5c(c(F)cc43)CCO5)c(Cl)nc2c1
• InChI: InChI=1S/C27H19ClFN3O4/c1-13-4-5-14-10-15(25(28)31-19(14)9-13)12-32-20-11-18(29)16-6-8-36-24(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: MHOXATRWOUPNTF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.92
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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-7-methylquinolin-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-methylquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid (CID 25173860) is 6-[(2-chloro-7-methylquinolin-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-methylquinolin-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-methylquinolin-3-yl)methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid is Cc1ccc2cc(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-methylquinolin-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 MHOXATRWOUPNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O4/c1-13-4-5-14-10-15(25(28)31-19(14)9-13)12-32-20-11-18(29)16-6-8-36-24(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-methylquinolin-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-methylquinolin-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 503.92 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-7-methylquinolin-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 25173860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).