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

C23H33BrN4O4S — CID 4225977

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

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 4225977) has the molecular formula C23H33BrN4O4S and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
• PubChem CID: 4225977
• Molecular Formula: C23H33BrN4O4S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 540.14
• IUPAC Name: 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCCN4CCCC4)CC3)c21
• InChI: InChI=1S/C23H33BrN4O4S/c1-2-21(29)28-13-7-18-15-19(24)16-20(22(18)28)33(31,32)27-11-5-17(6-12-27)23(30)25-8-14-26-9-3-4-10-26/h15-17H,2-14H2,1H3,(H,25,30)
• InChIKey: ZFCLXCWBDPIPQP-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (CID 4225977) is 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCCN4CCCC4)CC3)c21.

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

The InChIKey is ZFCLXCWBDPIPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN4O4S/c1-2-21(29)28-13-7-18-15-19(24)16-20(22(18)28)33(31,32)27-11-5-17(6-12-27)23(30)25-8-14-26-9-3-4-10-26/h15-17H,2-14H2,1H3,(H,25,30).

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

1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 4225977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).