1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C20H20BrFN2O3S — CID 51548468

IUPAC1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccc(F)cc3)c21
InChIInChI=1S/C20H20BrFN2O3S/c1-13(25)23-10-8-15-11-16(21)12-19(20(15)23)28(26,27)24-9-2-3-18(24)14-4-6-17(22)7-5-14/h4-7,11-12,18H,2-3,8-10H2,1H3/t18-/m1/s1
InChIKeyLNWFWANIIBDKEF-GOSISDBHSA-N
MW467.36 g/mol
LogP4.02
Rot. Bonds3

About 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 51548468) has the molecular formula C20H20BrFN2O3S and a molecular weight of 467.36 g/mol. Its IUPAC name is 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID51548468
Molecular FormulaC20H20BrFN2O3S
Molecular Weight467.36 g/mol
Exact Mass466.04
IUPAC Name1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccc(F)cc3)c21
InChIInChI=1S/C20H20BrFN2O3S/c1-13(25)23-10-8-15-11-16(21)12-19(20(15)23)28(26,27)24-9-2-3-18(24)14-4-6-17(22)7-5-14/h4-7,11-12,18H,2-3,8-10H2,1H3/t18-/m1/s1
InChIKeyLNWFWANIIBDKEF-GOSISDBHSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 126478749
1-[5-bromo-7-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 20895694
1-acetyl-5-bromo-2,3-dihydroindole-7-sulfonyl chloride
CID 45156700
1-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 22429087
N-[4-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 32681927
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 4280731
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
1-[5-bromo-2-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 4136249
4-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 42938535
methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92906038
1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 4225876

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 51548468) is 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccc(F)cc3)c21.
What is the InChIKey of 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is LNWFWANIIBDKEF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20BrFN2O3S/c1-13(25)23-10-8-15-11-16(21)12-19(20(15)23)28(26,27)24-9-2-3-18(24)14-4-6-17(22)7-5-14/h4-7,11-12,18H,2-3,8-10H2,1H3/t18-/m1/s1.
What are the key properties of 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 467.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 51548468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).