6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid

C32H25ClFN3O6 — CID 25174012

About 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid

6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid (PubChem CID 25174012) has the molecular formula C32H25ClFN3O6 and a molecular weight of 602.02 g/mol. Its IUPAC name is 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid
• PubChem CID: 25174012
• Molecular Formula: C32H25ClFN3O6
• Molecular Weight: 602.02 g/mol
• Exact Mass: 601.14
• IUPAC Name: 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid
• SMILES: CC(C)(C)C(=O)OCn1cccc(-c2c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c3cc(F)c4ccoc4c23)c1=O
• InChI: InChI=1S/C32H25ClFN3O6/c1-32(2,3)31(41)43-16-36-11-6-8-20(29(36)38)24-25-23(14-21(34)19-10-12-42-27(19)25)37(26(24)30(39)40)15-18-13-17-7-4-5-9-22(17)35-28(18)33/h4-14H,15-16H2,1-3H3,(H,39,40)
• InChIKey: CLJAXBGLZYKGDY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.02
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid?

The IUPAC name of 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid (CID 25174012) is 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid.

What is the SMILES notation for 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid?

The canonical SMILES for 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid is CC(C)(C)C(=O)OCn1cccc(-c2c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c3cc(F)c4ccoc4c23)c1=O.

What is the InChIKey of 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid?

The InChIKey is CLJAXBGLZYKGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFN3O6/c1-32(2,3)31(41)43-16-36-11-6-8-20(29(36)38)24-25-23(14-21(34)19-10-12-42-27(19)25)37(26(24)30(39)40)15-18-13-17-7-4-5-9-22(17)35-28(18)33/h4-14H,15-16H2,1-3H3,(H,39,40).

What are the key properties of 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid?

6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid has a molecular weight of 602.02 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloroquinolin-3-yl)methyl]-8-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-4-fluorofuro[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 25174012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).