1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C29H24ClFN4O4S — CID 25224678

IUPAC1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C29H24ClFN4O4S/c1-2-16-13-21-24(14-22(16)31)35(15-18-12-17-6-3-4-8-23(17)33-27(18)30)26(25(21)20-7-5-11-32-28(20)36)29(37)34-40(38,39)19-9-10-19/h3-8,11-14,19H,2,9-10,15H2,1H3,(H,32,36)(H,34,37)
InChIKeyWXXOTUQDQFKOQF-UHFFFAOYSA-N
MW579.05 g/mol
LogP5.17
Rot. Bonds7

About 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25224678) has the molecular formula C29H24ClFN4O4S and a molecular weight of 579.05 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID25224678
Molecular FormulaC29H24ClFN4O4S
Molecular Weight579.05 g/mol
Exact Mass578.12
IUPAC Name1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C29H24ClFN4O4S/c1-2-16-13-21-24(14-22(16)31)35(15-18-12-17-6-3-4-8-23(17)33-27(18)30)26(25(21)20-7-5-11-32-28(20)36)29(37)34-40(38,39)19-9-10-19/h3-8,11-14,19H,2,9-10,15H2,1H3,(H,32,36)(H,34,37)
InChIKeyWXXOTUQDQFKOQF-UHFFFAOYSA-N
XLogP5.17
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25224678) is 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is WXXOTUQDQFKOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O4S/c1-2-16-13-21-24(14-22(16)31)35(15-18-12-17-6-3-4-8-23(17)33-27(18)30)26(25(21)20-7-5-11-32-28(20)36)29(37)34-40(38,39)19-9-10-19/h3-8,11-14,19H,2,9-10,15H2,1H3,(H,32,36)(H,34,37).
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 579.05 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25224678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).