N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

C34H39N3O4 — CID 4167691

About N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (PubChem CID 4167691) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
• PubChem CID: 4167691
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
• SMILES: COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)C=Cc2ccccc2)cc1OC
• InChI: InChI=1S/C34H39N3O4/c1-25(2)22-37(33(38)17-15-26-10-6-5-7-11-26)24-34(39)36(23-27-14-16-31(40-3)32(20-27)41-4)19-18-28-21-35-30-13-9-8-12-29(28)30/h5-17,20-21,25,35H,18-19,22-24H2,1-4H3
• InChIKey: SCKUQGGAFJZBAN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (CID 4167691) is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CC(C)C)C(=O)C=Cc2ccccc2)cc1OC.

What is the InChIKey of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The InChIKey is SCKUQGGAFJZBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-25(2)22-37(33(38)17-15-26-10-6-5-7-11-26)24-34(39)36(23-27-14-16-31(40-3)32(20-27)41-4)19-18-28-21-35-30-13-9-8-12-29(28)30/h5-17,20-21,25,35H,18-19,22-24H2,1-4H3.

What are the key properties of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide has a molecular weight of 553.70 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4167691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).