(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide

C24H28BrN3O4S — CID 94850569

IUPAC(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccccc4C)C3)c21
InChIInChI=1S/C24H28BrN3O4S/c1-3-22(29)28-12-10-17-13-19(25)14-21(23(17)28)33(31,32)27-11-6-8-18(15-27)24(30)26-20-9-5-4-7-16(20)2/h4-5,7,9,13-14,18H,3,6,8,10-12,15H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyJFJPKCNLYZLTOX-GOSISDBHSA-N
MW534.48 g/mol
LogP4.10
Rot. Bonds5

About (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide (PubChem CID 94850569) has the molecular formula C24H28BrN3O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
PubChem CID94850569
Molecular FormulaC24H28BrN3O4S
Molecular Weight534.48 g/mol
Exact Mass533.10
IUPAC Name(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide
SMILESCCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccccc4C)C3)c21
InChIInChI=1S/C24H28BrN3O4S/c1-3-22(29)28-12-10-17-13-19(25)14-21(23(17)28)33(31,32)27-11-6-8-18(15-27)24(30)26-20-9-5-4-7-16(20)2/h4-5,7,9,13-14,18H,3,6,8,10-12,15H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyJFJPKCNLYZLTOX-GOSISDBHSA-N
XLogP4.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 15994267
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 15989448
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 15989418
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 98193996
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 98193957
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
CID 98194045
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 100633839
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 100633858
(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 98193982
(3R)-N-(4-bromo-2-methylphenyl)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 98366097
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide
CID 129419698
1-[5-bromo-7-[(3R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 98193889

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide (CID 94850569) is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccccc4C)C3)c21.
What is the InChIKey of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?
The InChIKey is JFJPKCNLYZLTOX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28BrN3O4S/c1-3-22(29)28-12-10-17-13-19(25)14-21(23(17)28)33(31,32)27-11-6-8-18(15-27)24(30)26-20-9-5-4-7-16(20)2/h4-5,7,9,13-14,18H,3,6,8,10-12,15H2,1-2H3,(H,26,30)/t18-/m1/s1.
What are the key properties of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide?
(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide has a molecular weight of 534.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 94850569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).