1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide

C21H24BrN3O5S — CID 46247199

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

1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 46247199) has the molecular formula C21H24BrN3O5S and a molecular weight of 510.41 g/mol. Its IUPAC name is 1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 46247199
• Molecular Formula: C21H24BrN3O5S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.06
• IUPAC Name: 1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• SMILES: CC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc21
• InChI: InChI=1S/C21H24BrN3O5S/c1-14(26)25-9-6-16-11-18(22)20(12-19(16)25)31(28,29)24-7-4-15(5-8-24)21(27)23-13-17-3-2-10-30-17/h2-3,10-12,15H,4-9,13H2,1H3,(H,23,27)
• InChIKey: IAOPBWPTFKOLQG-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide (CID 46247199) is 1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide is CC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc21.

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

The InChIKey is IAOPBWPTFKOLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5S/c1-14(26)25-9-6-16-11-18(22)20(12-19(16)25)31(28,29)24-7-4-15(5-8-24)21(27)23-13-17-3-2-10-30-17/h2-3,10-12,15H,4-9,13H2,1H3,(H,23,27).

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

1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 510.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 46247199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).