2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C31H32Cl2N4O2 — CID 42771081

About 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 42771081) has the molecular formula C31H32Cl2N4O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 42771081
• Molecular Formula: C31H32Cl2N4O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CCc1ccccc1NC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C1CC1
• InChI: InChI=1S/C31H32Cl2N4O2/c1-2-22-7-3-5-9-28(22)35-31(39)37(24-12-13-24)20-30(38)36(19-21-11-14-26(32)27(33)17-21)16-15-23-18-34-29-10-6-4-8-25(23)29/h3-11,14,17-18,24,34H,2,12-13,15-16,19-20H2,1H3,(H,35,39)
• InChIKey: DGAOJQJIKGVDPI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 42771081) is 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCc1ccccc1NC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C1CC1.

What is the InChIKey of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is DGAOJQJIKGVDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O2/c1-2-22-7-3-5-9-28(22)35-31(39)37(24-12-13-24)20-30(38)36(19-21-11-14-26(32)27(33)17-21)16-15-23-18-34-29-10-6-4-8-25(23)29/h3-11,14,17-18,24,34H,2,12-13,15-16,19-20H2,1H3,(H,35,39).

What are the key properties of 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 563.53 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 42771081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).