[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone

C23H27BrN2O4S — CID 100800760

IUPAC[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1C
InChIInChI=1S/C23H27BrN2O4S/c1-15-11-20(7-9-22(15)30-3)31(28,29)25-10-4-5-17(14-25)23(27)26-16(2)12-18-13-19(24)6-8-21(18)26/h6-9,11,13,16-17H,4-5,10,12,14H2,1-3H3/t16-,17+/m0/s1
InChIKeyDIWUJSMWNDBUQB-DLBZAZTESA-N
MW507.45 g/mol
LogP4.14
Rot. Bonds4

About [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone

[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 100800760) has the molecular formula C23H27BrN2O4S and a molecular weight of 507.45 g/mol. Its IUPAC name is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID100800760
Molecular FormulaC23H27BrN2O4S
Molecular Weight507.45 g/mol
Exact Mass506.09
IUPAC Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1C
InChIInChI=1S/C23H27BrN2O4S/c1-15-11-20(7-9-22(15)30-3)31(28,29)25-10-4-5-17(14-25)23(27)26-16(2)12-18-13-19(24)6-8-21(18)26/h6-9,11,13,16-17H,4-5,10,12,14H2,1-3H3/t16-,17+/m0/s1
InChIKeyDIWUJSMWNDBUQB-DLBZAZTESA-N
XLogP4.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047553
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047779
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163367
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
N-(4-bromo-2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3455975
[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6978140
cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
cyclopropyl-[(2R)-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 124770097
cyclopropyl-[(2R)-2-methyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 99731198

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 100800760) is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1C.
What is the InChIKey of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is DIWUJSMWNDBUQB-DLBZAZTESA-N. The full InChI is InChI=1S/C23H27BrN2O4S/c1-15-11-20(7-9-22(15)30-3)31(28,29)25-10-4-5-17(14-25)23(27)26-16(2)12-18-13-19(24)6-8-21(18)26/h6-9,11,13,16-17H,4-5,10,12,14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 507.45 g/mol, XLogP of 4.14, 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]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 100800760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).