2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide

C30H33BrN4O4 — CID 3422444

About 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 3422444) has the molecular formula C30H33BrN4O4 and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
• PubChem CID: 3422444
• Molecular Formula: C30H33BrN4O4
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.17
• IUPAC Name: 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C30H33BrN4O4/c1-38-18-17-35(30(37)33-27-13-7-5-11-25(27)31)21-29(36)34(20-23-9-3-8-14-28(23)39-2)16-15-22-19-32-26-12-6-4-10-24(22)26/h3-14,19,32H,15-18,20-21H2,1-2H3,(H,33,37)
• InChIKey: KGRDFTBLHWQFKR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 3422444) is 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)Nc1ccccc1Br.

What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

The InChIKey is KGRDFTBLHWQFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O4/c1-38-18-17-35(30(37)33-27-13-7-5-11-25(27)31)21-29(36)34(20-23-9-3-8-14-28(23)39-2)16-15-22-19-32-26-12-6-4-10-24(22)26/h3-14,19,32H,15-18,20-21H2,1-2H3,(H,33,37).

What are the key properties of 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide?

2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 593.52 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).