2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

C32H38N4O4 — CID 4277752

About 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4277752) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 4277752
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: COc1cc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C)cc2)C(C)C)cc(OC)c1
• InChI: InChI=1S/C32H38N4O4/c1-22(2)36(32(38)34-26-16-27(39-4)18-28(17-26)40-5)21-31(37)35(20-24-12-10-23(3)11-13-24)15-14-25-19-33-30-9-7-6-8-29(25)30/h6-13,16-19,22,33H,14-15,20-21H2,1-5H3,(H,34,38)
• InChIKey: CPBGYHRMEJYSCG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (CID 4277752) is 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is COc1cc(NC(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C)cc2)C(C)C)cc(OC)c1.

What is the InChIKey of 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is CPBGYHRMEJYSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-22(2)36(32(38)34-26-16-27(39-4)18-28(17-26)40-5)21-31(37)35(20-24-12-10-23(3)11-13-24)15-14-25-19-33-30-9-7-6-8-29(25)30/h6-13,16-19,22,33H,14-15,20-21H2,1-5H3,(H,34,38).

What are the key properties of 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?

2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4277752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).