4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

C34H32N4O4 — CID 71694858

About 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one

4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (PubChem CID 71694858) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
• PubChem CID: 71694858
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
• SMILES: O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C34H32N4O4/c39-32-17-22(21-38(32)23-9-10-30-31(18-23)42-16-15-41-30)33(40)37-13-11-34(12-14-37,26-19-35-28-7-3-1-5-24(26)28)27-20-36-29-8-4-2-6-25(27)29/h1-10,18-20,22,35-36H,11-17,21H2
• InChIKey: ZLAMUQNDNPGKPR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 90.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?

The IUPAC name of 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one (CID 71694858) is 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one.

What is the SMILES notation for 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?

The canonical SMILES for 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1.

What is the InChIKey of 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?

The InChIKey is ZLAMUQNDNPGKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4/c39-32-17-22(21-38(32)23-9-10-30-31(18-23)42-16-15-41-30)33(40)37-13-11-34(12-14-37,26-19-35-28-7-3-1-5-24(26)28)27-20-36-29-8-4-2-6-25(27)29/h1-10,18-20,22,35-36H,11-17,21H2.

What are the key properties of 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one?

4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one has a molecular weight of 560.65 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 71694858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).