4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

C30H32BrN3O2 — CID 4145200

About 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 4145200) has the molecular formula C30H32BrN3O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 4145200
• Molecular Formula: C30H32BrN3O2
• Molecular Weight: 546.51 g/mol
• Exact Mass: 545.17
• IUPAC Name: 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C30H32BrN3O2/c1-3-17-34(30(36)24-12-14-26(31)15-13-24)21-29(35)33(20-23-10-8-22(2)9-11-23)18-16-25-19-32-28-7-5-4-6-27(25)28/h4-15,19,32H,3,16-18,20-21H2,1-2H3
• InChIKey: ICYKRZYXOKRVPN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The IUPAC name of 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 4145200) is 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

What is the SMILES notation for 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The canonical SMILES for 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The InChIKey is ICYKRZYXOKRVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O2/c1-3-17-34(30(36)24-12-14-26(31)15-13-24)21-29(35)33(20-23-10-8-22(2)9-11-23)18-16-25-19-32-28-7-5-4-6-27(25)28/h4-15,19,32H,3,16-18,20-21H2,1-2H3.

What are the key properties of 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?

4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 546.51 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 4145200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).