[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone

C22H24BrClN2O4S — CID 100799926

IUPAC[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)cc1Cl
InChIInChI=1S/C22H24BrClN2O4S/c1-14-11-16-12-17(23)3-5-20(16)26(14)22(27)15-7-9-25(10-8-15)31(28,29)18-4-6-21(30-2)19(24)13-18/h3-6,12-15H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyRELJKYMFHXZUNV-CQSZACIVSA-N
MW527.87 g/mol
LogP4.49
Rot. Bonds4

About [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone

[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 100799926) has the molecular formula C22H24BrClN2O4S and a molecular weight of 527.87 g/mol. Its IUPAC name is [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID100799926
Molecular FormulaC22H24BrClN2O4S
Molecular Weight527.87 g/mol
Exact Mass526.03
IUPAC Name[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)cc1Cl
InChIInChI=1S/C22H24BrClN2O4S/c1-14-11-16-12-17(23)3-5-20(16)26(14)22(27)15-7-9-25(10-8-15)31(28,29)18-4-6-21(30-2)19(24)13-18/h3-6,12-15H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyRELJKYMFHXZUNV-CQSZACIVSA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.87
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163493
(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]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100800760
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 133159414
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 46276217
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047553
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
1-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 1093373
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047779
[(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
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 20902090

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone (CID 100799926) is [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone is COc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)cc1Cl.
What is the InChIKey of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is RELJKYMFHXZUNV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24BrClN2O4S/c1-14-11-16-12-17(23)3-5-20(16)26(14)22(27)15-7-9-25(10-8-15)31(28,29)18-4-6-21(30-2)19(24)13-18/h3-6,12-15H,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 527.87 g/mol, XLogP of 4.49, 4 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]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 100799926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).