N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide

C19H20BrFN2O3S — CID 100782674

IUPACN-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide
SMILESC[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O3S/c1-12-9-14-10-15(20)5-8-18(14)23(12)19(24)11-17(22-27(2,25)26)13-3-6-16(21)7-4-13/h3-8,10,12,17,22H,9,11H2,1-2H3/t12-,17+/m0/s1
InChIKeyMLEYOKRSKIMEJO-YVEFUNNKSA-N
MW455.35 g/mol
LogP3.55
Rot. Bonds5

About N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide

N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide (PubChem CID 100782674) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide
PubChem CID100782674
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC NameN-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide
SMILESC[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O3S/c1-12-9-14-10-15(20)5-8-18(14)23(12)19(24)11-17(22-27(2,25)26)13-3-6-16(21)7-4-13/h3-8,10,12,17,22H,9,11H2,1-2H3/t12-,17+/m0/s1
InChIKeyMLEYOKRSKIMEJO-YVEFUNNKSA-N
XLogP3.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide
CID 100782678
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-(4-bromophenyl)propanoic acid
CID 24789979
1-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100772133
[(1R)-1-(4-bromophenyl)-3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]urea
CID 31819468
[(1S)-1-(4-bromophenyl)-3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]urea
CID 31819470
1-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-[dimethylsulfamoyl(methyl)amino]ethanone
CID 100784868
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(2,5-difluorophenyl)methanone
CID 133239491
5-bromo-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 133239524
1-[3-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 100772298
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 133159414
5-bromo-1-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 122192216
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 125049221

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide (CID 100782674) is N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide is C[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide?
The InChIKey is MLEYOKRSKIMEJO-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c1-12-9-14-10-15(20)5-8-18(14)23(12)19(24)11-17(22-27(2,25)26)13-3-6-16(21)7-4-13/h3-8,10,12,17,22H,9,11H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide?
N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide has a molecular weight of 455.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-1-(4-fluorophenyl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 100782674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).