3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H32N4O4 — CID 42801315

About 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42801315) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 42801315
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CCn1cc(C(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc3c(c2)OCO3)c2ccccc21
• InChI: InChI=1S/C32H32N4O4/c1-2-34-19-25(23-7-3-5-9-27(23)34)24(21-11-12-29-30(17-21)40-20-39-29)18-31(37)35-15-13-22(14-16-35)36-28-10-6-4-8-26(28)33-32(36)38/h3-12,17,19,22,24H,2,13-16,18,20H2,1H3,(H,33,38)
• InChIKey: VAAQPQHZCCQTAT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42801315) is 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCn1cc(C(CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccc3c(c2)OCO3)c2ccccc21.

What is the InChIKey of 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is VAAQPQHZCCQTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-2-34-19-25(23-7-3-5-9-27(23)34)24(21-11-12-29-30(17-21)40-20-39-29)18-31(37)35-15-13-22(14-16-35)36-28-10-6-4-8-26(28)33-32(36)38/h3-12,17,19,22,24H,2,13-16,18,20H2,1H3,(H,33,38).

What are the key properties of 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 536.63 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42801315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).