1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide

C22H32BrN3O4S — CID 46247217

About 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide (PubChem CID 46247217) has the molecular formula C22H32BrN3O4S and a molecular weight of 514.49 g/mol. Its IUPAC name is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
• PubChem CID: 46247217
• Molecular Formula: C22H32BrN3O4S
• Molecular Weight: 514.49 g/mol
• Exact Mass: 513.13
• IUPAC Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C(=O)NCCC(C)C)CC3)cc21
• InChI: InChI=1S/C22H32BrN3O4S/c1-4-21(27)26-12-8-17-13-18(23)20(14-19(17)26)31(29,30)25-10-6-16(7-11-25)22(28)24-9-5-15(2)3/h13-16H,4-12H2,1-3H3,(H,24,28)
• InChIKey: MOXBGHYSJCRHLV-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?

The IUPAC name of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide (CID 46247217) is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C(=O)NCCC(C)C)CC3)cc21.

What is the InChIKey of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?

The InChIKey is MOXBGHYSJCRHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O4S/c1-4-21(27)26-12-8-17-13-18(23)20(14-19(17)26)31(29,30)25-10-6-16(7-11-25)22(28)24-9-5-15(2)3/h13-16H,4-12H2,1-3H3,(H,24,28).

What are the key properties of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide has a molecular weight of 514.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-methylbutyl)piperidine-4-carboxamide is sourced from PubChem (CID 46247217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).