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

C24H27BrClN3O4S — CID 46247317

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

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide (PubChem CID 46247317) has the molecular formula C24H27BrClN3O4S and a molecular weight of 568.92 g/mol. Its IUPAC name is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
• PubChem CID: 46247317
• Molecular Formula: C24H27BrClN3O4S
• Molecular Weight: 568.92 g/mol
• Exact Mass: 567.06
• IUPAC Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(C)c(Cl)c4)C3)cc21
• InChI: InChI=1S/C24H27BrClN3O4S/c1-3-23(30)29-10-8-16-11-19(25)22(13-21(16)29)34(32,33)28-9-4-5-17(14-28)24(31)27-18-7-6-15(2)20(26)12-18/h6-7,11-13,17H,3-5,8-10,14H2,1-2H3,(H,27,31)
• InChIKey: MSXVZPNCLMKMHG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.92
LogP ≤ 5	4.75
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-chloro-4-methylphenyl)piperidine-3-carboxamide?

The IUPAC name of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide (CID 46247317) is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide.

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

The canonical SMILES for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(C)c(Cl)c4)C3)cc21.

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

The InChIKey is MSXVZPNCLMKMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O4S/c1-3-23(30)29-10-8-16-11-19(25)22(13-21(16)29)34(32,33)28-9-4-5-17(14-28)24(31)27-18-7-6-15(2)20(26)12-18/h6-7,11-13,17H,3-5,8-10,14H2,1-2H3,(H,27,31).

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

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 568.92 g/mol, XLogP of 4.75, 5 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-chloro-4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 46247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).