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

C24H29BrN2O4S — CID 133163367

IUPAC(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4CC3C)CC2)cc1C
InChIInChI=1S/C24H29BrN2O4S/c1-4-31-23-8-6-21(13-16(23)2)32(29,30)26-11-9-18(10-12-26)24(28)27-17(3)14-19-15-20(25)5-7-22(19)27/h5-8,13,15,17-18H,4,9-12,14H2,1-3H3
InChIKeyQKZRKACNROVUQL-UHFFFAOYSA-N
MW521.48 g/mol
LogP4.53
Rot. Bonds5

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

(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 133163367) has the molecular formula C24H29BrN2O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID133163367
Molecular FormulaC24H29BrN2O4S
Molecular Weight521.48 g/mol
Exact Mass520.10
IUPAC Name(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4CC3C)CC2)cc1C
InChIInChI=1S/C24H29BrN2O4S/c1-4-31-23-8-6-21(13-16(23)2)32(29,30)26-11-9-18(10-12-26)24(28)27-17(3)14-19-15-20(25)5-7-22(19)27/h5-8,13,15,17-18H,4,9-12,14H2,1-3H3
InChIKeyQKZRKACNROVUQL-UHFFFAOYSA-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

(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163493
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100800760
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-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 6460118
[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]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
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]-N-cyclohexyl-3-methylbenzenesulfonamide
CID 133238941
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-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 133163367) is (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4CC3C)CC2)cc1C.
What is the InChIKey of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is QKZRKACNROVUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4S/c1-4-31-23-8-6-21(13-16(23)2)32(29,30)26-11-9-18(10-12-26)24(28)27-17(3)14-19-15-20(25)5-7-22(19)27/h5-8,13,15,17-18H,4,9-12,14H2,1-3H3.
What are the key properties of (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-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 (5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 133163367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).