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

C24H29BrN2O4S — CID 125049827

IUPAC[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1C
InChIInChI=1S/C24H29BrN2O4S/c1-4-31-23-10-8-21(12-16(23)2)32(29,30)26-11-5-6-18(15-26)24(28)27-17(3)13-19-14-20(25)7-9-22(19)27/h7-10,12,14,17-18H,4-6,11,13,15H2,1-3H3/t17-,18+/m1/s1
InChIKeySRNVLZWOYMIDGU-MSOLQXFVSA-N
MW521.48 g/mol
LogP4.53
Rot. Bonds5

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

[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 125049827) has the molecular formula C24H29BrN2O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID125049827
Molecular FormulaC24H29BrN2O4S
Molecular Weight521.48 g/mol
Exact Mass520.10
IUPAC Name[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1C
InChIInChI=1S/C24H29BrN2O4S/c1-4-31-23-10-8-21(12-16(23)2)32(29,30)26-11-5-6-18(15-26)24(28)27-17(3)13-19-14-20(25)7-9-22(19)27/h7-10,12,14,17-18H,4-6,11,13,15H2,1-3H3/t17-,18+/m1/s1
InChIKeySRNVLZWOYMIDGU-MSOLQXFVSA-N
XLogP4.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(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-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163493
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
[(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-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047779
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133163538
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 125049827) is [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1C.
What is the InChIKey of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is SRNVLZWOYMIDGU-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H29BrN2O4S/c1-4-31-23-10-8-21(12-16(23)2)32(29,30)26-11-5-6-18(15-26)24(28)27-17(3)13-19-14-20(25)7-9-22(19)27/h7-10,12,14,17-18H,4-6,11,13,15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone?
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 521.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 125049827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).