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

C59H52Cl2F2N6O10S2 — CID 159840044

IUPAC3-[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
SMILESC.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F
InChIInChI=1S/C30H25ClFN3O5S.C28H23ClFN3O5S.CH4/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;1-15-8-20-23(11-21(15)30)33(12-18-10-17-6-5-16(13-34)9-22(17)32-27(18)29)26(24(35)14-39(2,37)38)25(20)19-4-3-7-31-28(19)36;/h2-5,8-12,20,36H,6-7,13-15H2,1H3,(H,33,38);3-11,34H,12-14H2,1-2H3,(H,31,36);1H4
InChIKeyNOOHMOREOINLBC-UHFFFAOYSA-N
MW1178.13 g/mol
LogP10.00
Rot. Bonds15

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]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one;methane

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 (PubChem CID 159840044) has the molecular formula C59H52Cl2F2N6O10S2 and a molecular weight of 1178.13 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;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.

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;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
PubChem CID159840044
Molecular FormulaC59H52Cl2F2N6O10S2
Molecular Weight1178.13 g/mol
Exact Mass1176.25
IUPAC Name3-[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
SMILESC.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F
InChIInChI=1S/C30H25ClFN3O5S.C28H23ClFN3O5S.CH4/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;1-15-8-20-23(11-21(15)30)33(12-18-10-17-6-5-16(13-34)9-22(17)32-27(18)29)26(24(35)14-39(2,37)38)25(20)19-4-3-7-31-28(19)36;/h2-5,8-12,20,36H,6-7,13-15H2,1H3,(H,33,38);3-11,34H,12-14H2,1-2H3,(H,31,36);1H4
InChIKeyNOOHMOREOINLBC-UHFFFAOYSA-N
XLogP10.00
TPSA244.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.13
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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;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?
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;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) is 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.
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;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?
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;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 is C.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(=O)(=O)C3CC3)n(Cc3cc4ccc(CO)cc4nc3Cl)c2cc1F.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)CS(C)(=O)=O)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;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?
The InChIKey is NOOHMOREOINLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O5S.C28H23ClFN3O5S.CH4/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;1-15-8-20-23(11-21(15)30)33(12-18-10-17-6-5-16(13-34)9-22(17)32-27(18)29)26(24(35)14-39(2,37)38)25(20)19-4-3-7-31-28(19)36;/h2-5,8-12,20,36H,6-7,13-15H2,1H3,(H,33,38);3-11,34H,12-14H2,1-2H3,(H,31,36);1H4.
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]-6-fluoro-5-methyl-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-pyridin-2-one;methane?
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 has a molecular weight of 1178.13 g/mol, XLogP of 10.00, 15 rotatable bonds, 4 hydrogen bond donors, and 14 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;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 is sourced from PubChem (CID 159840044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).