3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one

C30H25ClFN3O5S — CID 58132798

IUPAC3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F
InChIInChI=1S/C30H25ClFN3O5S/c1-16-9-22-25(12-23(16)32)35(13-19-11-18-5-4-17(14-36)10-24(18)34-29(19)31)28(26(37)15-41(39,40)20-6-7-20)27(22)21-3-2-8-33-30(21)38/h2-5,8-12,20,36H,6-7,13-15H2,1H3,(H,33,38)
InChIKeyPISTZARKUDHLKV-UHFFFAOYSA-N
MW594.06 g/mol
LogP4.95
Rot. Bonds8

About 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one

3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (PubChem CID 58132798) has the molecular formula C30H25ClFN3O5S and a molecular weight of 594.06 g/mol. Its IUPAC name is 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
PubChem CID58132798
Molecular FormulaC30H25ClFN3O5S
Molecular Weight594.06 g/mol
Exact Mass593.12
IUPAC Name3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F
InChIInChI=1S/C30H25ClFN3O5S/c1-16-9-22-25(12-23(16)32)35(13-19-11-18-5-4-17(14-36)10-24(18)34-29(19)31)28(26(37)15-41(39,40)20-6-7-20)27(22)21-3-2-8-33-30(21)38/h2-5,8-12,20,36H,6-7,13-15H2,1H3,(H,33,38)
InChIKeyPISTZARKUDHLKV-UHFFFAOYSA-N
XLogP4.95
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-5-ethyl-6-fluoro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25224678
1-[(2-chloroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25225829
3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one
CID 58132367
2-[1-[(2-Chloroquinolin-3-yl)methyl]-2-(2-cyclopropylsulfonylacetyl)-5-ethyl-6-fluoroindol-3-yl]cyclohexa-2,4-dien-1-one
CID 58132430
2-[1-[(2-Chloroquinolin-3-yl)methyl]-5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one
CID 58132496
1-[(2-chloro-7-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240802
3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one;3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one;methane
CID 159840044

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (CID 58132798) is 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F.
What is the InChIKey of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The InChIKey is PISTZARKUDHLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O5S/c1-16-9-22-25(12-23(16)32)35(13-19-11-18-5-4-17(14-36)10-24(18)34-29(19)31)28(26(37)15-41(39,40)20-6-7-20)27(22)21-3-2-8-33-30(21)38/h2-5,8-12,20,36H,6-7,13-15H2,1H3,(H,33,38).
What are the key properties of 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one has a molecular weight of 594.06 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).