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

C24H34BrN3O4S — CID 98193982

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

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide (PubChem CID 98193982) has the molecular formula C24H34BrN3O4S and a molecular weight of 540.52 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
• PubChem CID: 98193982
• Molecular Formula: C24H34BrN3O4S
• Molecular Weight: 540.52 g/mol
• Exact Mass: 539.15
• IUPAC Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCC[C@@H]4C)C3)c21
• InChI: InChI=1S/C24H34BrN3O4S/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/h13-14,16,18,20H,3-12,15H2,1-2H3,(H,26,30)/t16-,18-,20+/m0/s1
• InChIKey: IJXJKINQOFPWJS-XKGZKEIXSA-N
• XLogP: 3.84
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide (CID 98193982) is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCC[C@@H]4C)C3)c21.

What is the InChIKey of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide?

The InChIKey is IJXJKINQOFPWJS-XKGZKEIXSA-N. The full InChI is InChI=1S/C24H34BrN3O4S/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/h13-14,16,18,20H,3-12,15H2,1-2H3,(H,26,30)/t16-,18-,20+/m0/s1.

What are the key properties of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide?

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide has a molecular weight of 540.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide is sourced from PubChem (CID 98193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).