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

C23H26BrClN2O4S — CID 133163493

IUPAC(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4CC3C)CC2)cc1Cl
InChIInChI=1S/C23H26BrClN2O4S/c1-3-31-22-7-5-19(14-20(22)25)32(29,30)26-10-8-16(9-11-26)23(28)27-15(2)12-17-13-18(24)4-6-21(17)27/h4-7,13-16H,3,8-12H2,1-2H3
InChIKeyNLOZQDFYSDLANQ-UHFFFAOYSA-N
MW541.90 g/mol
LogP4.88
Rot. Bonds5

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

(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 133163493) has the molecular formula C23H26BrClN2O4S and a molecular weight of 541.90 g/mol. Its IUPAC name is (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID133163493
Molecular FormulaC23H26BrClN2O4S
Molecular Weight541.90 g/mol
Exact Mass540.05
IUPAC Name(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4CC3C)CC2)cc1Cl
InChIInChI=1S/C23H26BrClN2O4S/c1-3-31-22-7-5-19(14-20(22)25)32(29,30)26-10-8-16(9-11-26)23(28)27-15(2)12-17-13-18(24)4-6-21(17)27/h4-7,13-16H,3,8-12H2,1-2H3
InChIKeyNLOZQDFYSDLANQ-UHFFFAOYSA-N
XLogP4.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163367
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide
CID 98276410
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 133159414
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100800760
1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 92906308
4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-chloro-N-cyclopentylbenzenesulfonamide
CID 133239031
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 125050334
1-(cyclobutanecarbonyl)-N-(2,5-diethoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20911711

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone (CID 133163493) is (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4CC3C)CC2)cc1Cl.
What is the InChIKey of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is NLOZQDFYSDLANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN2O4S/c1-3-31-22-7-5-19(14-20(22)25)32(29,30)26-10-8-16(9-11-26)23(28)27-15(2)12-17-13-18(24)4-6-21(17)27/h4-7,13-16H,3,8-12H2,1-2H3.
What are the key properties of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone?
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 541.90 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 133163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).