(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide

C26H32BrN3O4S — CID 98366065

About (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide (PubChem CID 98366065) has the molecular formula C26H32BrN3O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
• PubChem CID: 98366065
• Molecular Formula: C26H32BrN3O4S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 561.13
• IUPAC Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4c(C)cccc4CC)C3)cc21
• InChI: InChI=1S/C26H32BrN3O4S/c1-4-18-9-6-8-17(3)25(18)28-26(32)20-10-7-12-29(16-20)35(33,34)23-15-22-19(14-21(23)27)11-13-30(22)24(31)5-2/h6,8-9,14-15,20H,4-5,7,10-13,16H2,1-3H3,(H,28,32)/t20-/m0/s1
• InChIKey: WTHDWKPJDOHPGF-FQEVSTJZSA-N
• XLogP: 4.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	4.66
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-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide (CID 98366065) is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4c(C)cccc4CC)C3)cc21.

What is the InChIKey of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?

The InChIKey is WTHDWKPJDOHPGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32BrN3O4S/c1-4-18-9-6-8-17(3)25(18)28-26(32)20-10-7-12-29(16-20)35(33,34)23-15-22-19(14-21(23)27)11-13-30(22)24(31)5-2/h6,8-9,14-15,20H,4-5,7,10-13,16H2,1-3H3,(H,28,32)/t20-/m0/s1.

What are the key properties of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide?

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide has a molecular weight of 562.53 g/mol, XLogP of 4.66, 6 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-6-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 98366065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).