3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide

C21H30BrN3O4S — CID 46504776

About 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide

3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide (PubChem CID 46504776) has the molecular formula C21H30BrN3O4S and a molecular weight of 500.46 g/mol. Its IUPAC name is 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
• PubChem CID: 46504776
• Molecular Formula: C21H30BrN3O4S
• Molecular Weight: 500.46 g/mol
• Exact Mass: 499.11
• IUPAC Name: 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
• SMILES: CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCN3CCCCC3C)cc21
• InChI: InChI=1S/C21H30BrN3O4S/c1-15-5-3-4-9-24(15)11-8-23-21(27)7-12-30(28,29)20-14-19-17(13-18(20)22)6-10-25(19)16(2)26/h13-15H,3-12H2,1-2H3,(H,23,27)
• InChIKey: SBZBDKPDIRLHGV-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?

The IUPAC name of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide (CID 46504776) is 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide.

What is the SMILES notation for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?

The canonical SMILES for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide is CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCN3CCCCC3C)cc21.

What is the InChIKey of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?

The InChIKey is SBZBDKPDIRLHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O4S/c1-15-5-3-4-9-24(15)11-8-23-21(27)7-12-30(28,29)20-14-19-17(13-18(20)22)6-10-25(19)16(2)26/h13-15H,3-12H2,1-2H3,(H,23,27).

What are the key properties of 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide?

3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide has a molecular weight of 500.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 46504776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).