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

C22H25BrN2O3S — CID 125047542

IUPAC[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-15-5-8-20(9-6-15)29(27,28)24-11-3-4-17(14-24)22(26)25-16(2)12-18-13-19(23)7-10-21(18)25/h5-10,13,16-17H,3-4,11-12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyAYHLDAPKWZJUJC-IRXDYDNUSA-N
MW477.42 g/mol
LogP4.14
Rot. Bonds3

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

[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 125047542) has the molecular formula C22H25BrN2O3S and a molecular weight of 477.42 g/mol. Its IUPAC name is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID125047542
Molecular FormulaC22H25BrN2O3S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-15-5-8-20(9-6-15)29(27,28)24-11-3-4-17(14-24)22(26)25-16(2)12-18-13-19(23)7-10-21(18)25/h5-10,13,16-17H,3-4,11-12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyAYHLDAPKWZJUJC-IRXDYDNUSA-N
XLogP4.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100800760
[(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-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047553
cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047779
[1-(benzenesulfonyl)piperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133159675
cyclopropyl-[(2R)-2-methyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 99731198
cyclopropyl-[(2R)-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 124770097
(3R)-N-cyclohexyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688064
1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98470015
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 133159414

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 125047542) is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1.
What is the InChIKey of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is AYHLDAPKWZJUJC-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25BrN2O3S/c1-15-5-8-20(9-6-15)29(27,28)24-11-3-4-17(14-24)22(26)25-16(2)12-18-13-19(23)7-10-21(18)25/h5-10,13,16-17H,3-4,11-12,14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 477.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 125047542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).