ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

C31H24ClFN4O6 — CID 88914282

About ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate

ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (PubChem CID 88914282) has the molecular formula C31H24ClFN4O6 and a molecular weight of 603.01 g/mol. Its IUPAC name is ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
• PubChem CID: 88914282
• Molecular Formula: C31H24ClFN4O6
• Molecular Weight: 603.01 g/mol
• Exact Mass: 602.14
• IUPAC Name: ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2ccc(OC(=O)[C@@H](C)N)cc2nc1Cl
• InChI: InChI=1S/C31H24ClFN4O6/c1-3-41-31(40)26-24(20-5-4-9-35-29(20)38)25-23(13-21(33)19-8-10-42-27(19)25)37(26)14-17-11-16-6-7-18(43-30(39)15(2)34)12-22(16)36-28(17)32/h4-13,15H,3,14,34H2,1-2H3,(H,35,38)/t15-/m1/s1
• InChIKey: GAPIVNBCZVSIRU-OAHLLOKOSA-N
• XLogP: 5.56
• TPSA: 142.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.01
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?

The IUPAC name of ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate (CID 88914282) is ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate.

What is the SMILES notation for ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?

The canonical SMILES for ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2ccc(OC(=O)[C@@H](C)N)cc2nc1Cl.

What is the InChIKey of ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?

The InChIKey is GAPIVNBCZVSIRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C31H24ClFN4O6/c1-3-41-31(40)26-24(20-5-4-9-35-29(20)38)25-23(13-21(33)19-8-10-42-27(19)25)37(26)14-17-11-16-6-7-18(43-30(39)15(2)34)12-22(16)36-28(17)32/h4-13,15H,3,14,34H2,1-2H3,(H,35,38)/t15-/m1/s1.

What are the key properties of ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate?

ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate has a molecular weight of 603.01 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 88914282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).