1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C24H27BrFN3O4S — CID 4280731

About 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 4280731) has the molecular formula C24H27BrFN3O4S and a molecular weight of 552.47 g/mol. Its IUPAC name is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 4280731
• Molecular Formula: C24H27BrFN3O4S
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.09
• IUPAC Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c21
• InChI: InChI=1S/C24H27BrFN3O4S/c1-2-22(30)29-12-9-18-13-19(25)14-21(23(18)29)34(32,33)28-10-7-17(8-11-28)24(31)27-15-16-3-5-20(26)6-4-16/h3-6,13-14,17H,2,7-12,15H2,1H3,(H,27,31)
• InChIKey: YZHOYXQJMJUPSE-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	3.60
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-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 4280731) is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c21.

What is the InChIKey of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?

The InChIKey is YZHOYXQJMJUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN3O4S/c1-2-22(30)29-12-9-18-13-19(25)14-21(23(18)29)34(32,33)28-10-7-17(8-11-28)24(31)27-15-16-3-5-20(26)6-4-16/h3-6,13-14,17H,2,7-12,15H2,1H3,(H,27,31).

What are the key properties of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 552.47 g/mol, XLogP of 3.60, 6 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-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 4280731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).