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

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 Name: 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
• Molecular Formula: C30H25ClFN3O5S
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.12
• IUPAC Name: 3-[1-[[2-chloro-7-(hydroxymethyl)quinolin-3-yl]methyl]-2-(2-cyclopropylsulfonylacetyl)-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
• SMILES: Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F
• InChI: 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)
• InChIKey: PISTZARKUDHLKV-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 122.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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).