N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide

C37H39N3O2 — CID 4054032

About N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide (PubChem CID 4054032) has the molecular formula C37H39N3O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide
• PubChem CID: 4054032
• Molecular Formula: C37H39N3O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.30
• IUPAC Name: N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide
• SMILES: Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)C(c2ccccc2)c2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C37H39N3O2/c1-27(2)40(37(42)36(30-12-6-4-7-13-30)31-14-8-5-9-15-31)26-35(41)39(25-29-20-18-28(3)19-21-29)23-22-32-24-38-34-17-11-10-16-33(32)34/h4-21,24,27,36,38H,22-23,25-26H2,1-3H3
• InChIKey: ZIOBDHTYVZQQBH-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide?

The IUPAC name of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide (CID 4054032) is N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide.

What is the SMILES notation for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide?

The canonical SMILES for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide is Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(C(=O)C(c2ccccc2)c2ccccc2)C(C)C)cc1.

What is the InChIKey of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide?

The InChIKey is ZIOBDHTYVZQQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O2/c1-27(2)40(37(42)36(30-12-6-4-7-13-30)31-14-8-5-9-15-31)26-35(41)39(25-29-20-18-28(3)19-21-29)23-22-32-24-38-34-17-11-10-16-33(32)34/h4-21,24,27,36,38H,22-23,25-26H2,1-3H3.

What are the key properties of N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide?

N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide has a molecular weight of 557.74 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2,2-diphenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 4054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).