1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C27H19ClFN3O3 — CID 25224507

IUPAC1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(C3CC3)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C27H19ClFN3O3/c28-25-16(10-15-4-1-2-6-21(15)31-25)13-32-22-12-20(29)18(14-7-8-14)11-19(22)23(24(32)27(34)35)17-5-3-9-30-26(17)33/h1-6,9-12,14H,7-8,13H2,(H,30,33)(H,34,35)
InChIKeyQBQHDEXOXPYXRR-UHFFFAOYSA-N
MW487.92 g/mol
LogP5.96
Rot. Bonds5

About 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25224507) has the molecular formula C27H19ClFN3O3 and a molecular weight of 487.92 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25224507
Molecular FormulaC27H19ClFN3O3
Molecular Weight487.92 g/mol
Exact Mass487.11
IUPAC Name1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(C3CC3)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C27H19ClFN3O3/c28-25-16(10-15-4-1-2-6-21(15)31-25)13-32-22-12-20(29)18(14-7-8-14)11-19(22)23(24(32)27(34)35)17-5-3-9-30-26(17)33/h1-6,9-12,14H,7-8,13H2,(H,30,33)(H,34,35)
InChIKeyQBQHDEXOXPYXRR-UHFFFAOYSA-N
XLogP5.96
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.92
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25224507) is 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(C3CC3)c(F)cc2n1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is QBQHDEXOXPYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O3/c28-25-16(10-15-4-1-2-6-21(15)31-25)13-32-22-12-20(29)18(14-7-8-14)11-19(22)23(24(32)27(34)35)17-5-3-9-30-26(17)33/h1-6,9-12,14H,7-8,13H2,(H,30,33)(H,34,35).
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 487.92 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-5-cyclopropyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25224507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).