N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide

C31H33N3O4 — CID 3309491

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide (PubChem CID 3309491) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3309491
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H33N3O4/c1-2-3-16-34(31(36)24-13-14-28-29(18-24)38-22-37-28)21-30(35)33(20-23-9-5-4-6-10-23)17-15-25-19-32-27-12-8-7-11-26(25)27/h4-14,18-19,32H,2-3,15-17,20-22H2,1H3
• InChIKey: ZBSVEJXMJWTDQM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide (CID 3309491) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZBSVEJXMJWTDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-2-3-16-34(31(36)24-13-14-28-29(18-24)38-22-37-28)21-30(35)33(20-23-9-5-4-6-10-23)17-15-25-19-32-27-12-8-7-11-26(25)27/h4-14,18-19,32H,2-3,15-17,20-22H2,1H3.

What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide?

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3309491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).