3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one

C22H19FN2O6S2 — CID 69191873

IUPAC3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one
SMILESCCC(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(S(C)(=O)=O)c1n2S(C)(=O)=O
InChIInChI=1S/C22H19FN2O6S2/c1-4-20(26)14-7-10-19-17(11-14)18-12-16(13-5-8-15(23)9-6-13)22(27)25(33(3,30)31)21(18)24(19)32(2,28)29/h5-12H,4H2,1-3H3
InChIKeySJDXKOAPUIMYFH-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one

3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one (PubChem CID 69191873) has the molecular formula C22H19FN2O6S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one
PubChem CID69191873
Molecular FormulaC22H19FN2O6S2
Molecular Weight490.53 g/mol
Exact Mass490.07
IUPAC Name3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one
SMILESCCC(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(S(C)(=O)=O)c1n2S(C)(=O)=O
InChIInChI=1S/C22H19FN2O6S2/c1-4-20(26)14-7-10-19-17(11-14)18-12-16(13-5-8-15(23)9-6-13)22(27)25(33(3,30)31)21(18)24(19)32(2,28)29/h5-12H,4H2,1-3H3
InChIKeySJDXKOAPUIMYFH-UHFFFAOYSA-N
XLogP2.97
TPSA112.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[7-[2-(4-fluorophenyl)-2-oxoacetyl]-3-phenyl-1H-indol-2-yl]-N-methylmethanesulfonamide
CID 134848694
N-[7-[2-(3-fluorophenyl)-2-oxoacetyl]-3-phenyl-1H-indol-2-yl]-N-methylmethanesulfonamide
CID 134848696
1-(4-Fluorobenzoyl)-6-methyl-1H,2H,3H-pyrrolo[2,3-B]quinoline
CID 20996233
N-[4-acetyl-2-(5-acetyl-1-methylsulfonyl-indol-2-yl)phenyl]methanesulfonamide
CID 71592939
3-(3,5-Difluorophenyl)-1,6,9-trimethylpyrido[2,3-b]indol-2-one
CID 10427235
7-(4-Fluorobenzoyl)-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 19433543
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-pyrrolidin-1-ylquinoline-6-carboxamide
CID 25008998
2-(diethylamino)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]quinoline-6-carboxamide
CID 25010236
2-(diethylamino)-N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]quinoline-6-carboxamide
CID 66978020
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-pyrrolidin-1-ylquinoline-6-carboxamide
CID 66978072
1-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxo-2,9-dihydro-1H-pyrido[2,3-b]indol-6-yl]-4-ethoxy-butane-1,3-dione
CID 66998060
6-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 66998061

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one?
The IUPAC name of 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one (CID 69191873) is 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one is CCC(=O)c1ccc2c(c1)c1cc(-c3ccc(F)cc3)c(=O)n(S(C)(=O)=O)c1n2S(C)(=O)=O.
What is the InChIKey of 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one?
The InChIKey is SJDXKOAPUIMYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6S2/c1-4-20(26)14-7-10-19-17(11-14)18-12-16(13-5-8-15(23)9-6-13)22(27)25(33(3,30)31)21(18)24(19)32(2,28)29/h5-12H,4H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one?
3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one has a molecular weight of 490.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,9-bis(methylsulfonyl)-6-propanoylpyrido[2,3-b]indol-2-one is sourced from PubChem (CID 69191873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).