N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide

C36H38N2O4 — CID 4997248

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide (PubChem CID 4997248) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide
• PubChem CID: 4997248
• Molecular Formula: C36H38N2O4
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.28
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide
• SMILES: CCc1cccc2c(C(CC(=O)N(C)CCc3ccc(OC)c(OC)c3)c3cccc(Oc4ccccc4)c3)c[nH]c12
• InChI: InChI=1S/C36H38N2O4/c1-5-26-11-10-16-30-32(24-37-36(26)30)31(27-12-9-15-29(22-27)42-28-13-7-6-8-14-28)23-35(39)38(2)20-19-25-17-18-33(40-3)34(21-25)41-4/h6-18,21-22,24,31,37H,5,19-20,23H2,1-4H3
• InChIKey: LDJXEJVNLAVBHS-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide (CID 4997248) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide is CCc1cccc2c(C(CC(=O)N(C)CCc3ccc(OC)c(OC)c3)c3cccc(Oc4ccccc4)c3)c[nH]c12.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide?

The InChIKey is LDJXEJVNLAVBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-5-26-11-10-16-30-32(24-37-36(26)30)31(27-12-9-15-29(22-27)42-28-13-7-6-8-14-28)23-35(39)38(2)20-19-25-17-18-33(40-3)34(21-25)41-4/h6-18,21-22,24,31,37H,5,19-20,23H2,1-4H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide has a molecular weight of 562.71 g/mol, XLogP of 7.76, 12 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)ethyl]-3-(7-ethyl-1H-indol-3-yl)-N-methyl-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 4997248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).