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

C30H21ClFN3O6 — CID 58371504

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

6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 58371504) has the molecular formula C30H21ClFN3O6 and a molecular weight of 573.96 g/mol. Its IUPAC name is 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
• PubChem CID: 58371504
• Molecular Formula: C30H21ClFN3O6
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.11
• IUPAC Name: 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid
• SMILES: C[C@@H](N)C(=O)Oc1ccc2cc(Cn3c(C(=O)O)c(C4=CC=CCC4=O)c4c5occc5c(F)cc43)c(Cl)nc2c1
• InChI: InChI=1S/C30H21ClFN3O6/c1-14(33)30(39)41-17-7-6-15-10-16(28(31)34-21(15)11-17)13-35-22-12-20(32)18-8-9-40-27(18)25(22)24(26(35)29(37)38)19-4-2-3-5-23(19)36/h2-4,6-12,14H,5,13,33H2,1H3,(H,37,38)/t14-/m1/s1
• InChIKey: AZNGXMALIWKLQN-CQSZACIVSA-N
• XLogP: 5.64
• TPSA: 137.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid (CID 58371504) is 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]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-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid?

The canonical SMILES for 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is C[C@@H](N)C(=O)Oc1ccc2cc(Cn3c(C(=O)O)c(C4=CC=CCC4=O)c4c5occc5c(F)cc43)c(Cl)nc2c1.

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

The InChIKey is AZNGXMALIWKLQN-CQSZACIVSA-N. The full InChI is InChI=1S/C30H21ClFN3O6/c1-14(33)30(39)41-17-7-6-15-10-16(28(31)34-21(15)11-17)13-35-22-12-20(32)18-8-9-40-27(18)25(22)24(26(35)29(37)38)19-4-2-3-5-23(19)36/h2-4,6-12,14H,5,13,33H2,1H3,(H,37,38)/t14-/m1/s1.

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

6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 573.96 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[(2R)-2-aminopropanoyl]oxy-2-chloroquinolin-3-yl]methyl]-4-fluoro-8-(6-oxocyclohexa-1,3-dien-1-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 58371504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).