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

C21H21BrCl2N2O3S — CID 125050334

IUPAC[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESC[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H21BrCl2N2O3S/c1-13-9-15-10-16(22)4-7-19(15)26(13)21(27)14-3-2-8-25(12-14)30(28,29)20-11-17(23)5-6-18(20)24/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3/t13-,14-/m0/s1
InChIKeyUPCJBPDLIKUAIP-KBPBESRZSA-N
MW532.29 g/mol
LogP5.13
Rot. Bonds3

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

[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 125050334) has the molecular formula C21H21BrCl2N2O3S and a molecular weight of 532.29 g/mol. Its IUPAC name is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID125050334
Molecular FormulaC21H21BrCl2N2O3S
Molecular Weight532.29 g/mol
Exact Mass529.98
IUPAC Name[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESC[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H21BrCl2N2O3S/c1-13-9-15-10-16(22)4-7-19(15)26(13)21(27)14-3-2-8-25(12-14)30(28,29)20-11-17(23)5-6-18(20)24/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3/t13-,14-/m0/s1
InChIKeyUPCJBPDLIKUAIP-KBPBESRZSA-N
XLogP5.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133163538
[(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
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 133159414
(3R)-N-tert-butyl-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396308
cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
[(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-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163493

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone (CID 125050334) is [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone is C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is UPCJBPDLIKUAIP-KBPBESRZSA-N. The full InChI is InChI=1S/C21H21BrCl2N2O3S/c1-13-9-15-10-16(22)4-7-19(15)26(13)21(27)14-3-2-8-25(12-14)30(28,29)20-11-17(23)5-6-18(20)24/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone?
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 532.29 g/mol, XLogP of 5.13, 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-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 125050334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).