[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone

C22H24BrFN2O4S — CID 125047779

IUPAC[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2c3ccc(Br)cc3C[C@@H]2C)C1
InChIInChI=1S/C22H24BrFN2O4S/c1-14-10-16-11-17(23)5-7-19(16)26(14)22(27)15-4-3-9-25(13-15)31(28,29)21-12-18(24)6-8-20(21)30-2/h5-8,11-12,14-15H,3-4,9-10,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyDVBVVQXLSKVXAE-GJZGRUSLSA-N
MW511.41 g/mol
LogP3.98
Rot. Bonds4

About [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone

[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 125047779) has the molecular formula C22H24BrFN2O4S and a molecular weight of 511.41 g/mol. Its IUPAC name is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID125047779
Molecular FormulaC22H24BrFN2O4S
Molecular Weight511.41 g/mol
Exact Mass510.06
IUPAC Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2c3ccc(Br)cc3C[C@@H]2C)C1
InChIInChI=1S/C22H24BrFN2O4S/c1-14-10-16-11-17(23)5-7-19(16)26(14)22(27)15-4-3-9-25(13-15)31(28,29)21-12-18(24)6-8-20(21)30-2/h5-8,11-12,14-15H,3-4,9-10,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyDVBVVQXLSKVXAE-GJZGRUSLSA-N
XLogP3.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047553
[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 125049746
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100800760
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133239422
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbohydrazide
CID 125043565
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926
N-(2,5-difluorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872989
[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133163538
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 30401696

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone (CID 125047779) is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone is COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2c3ccc(Br)cc3C[C@@H]2C)C1.
What is the InChIKey of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is DVBVVQXLSKVXAE-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24BrFN2O4S/c1-14-10-16-11-17(23)5-7-19(16)26(14)22(27)15-4-3-9-25(13-15)31(28,29)21-12-18(24)6-8-20(21)30-2/h5-8,11-12,14-15H,3-4,9-10,13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 511.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 125047779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).