N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide

C30H32BrN3O2 — CID 42772050

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide (PubChem CID 42772050) has the molecular formula C30H32BrN3O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide
• PubChem CID: 42772050
• Molecular Formula: C30H32BrN3O2
• Molecular Weight: 546.51 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccccc1Br
• InChI: InChI=1S/C30H32BrN3O2/c1-22(2)19-34(30(36)26-13-6-8-14-27(26)31)21-29(35)33(20-23-10-4-3-5-11-23)17-16-24-18-32-28-15-9-7-12-25(24)28/h3-15,18,22,32H,16-17,19-21H2,1-2H3
• InChIKey: HALLXSDUZZCNKI-UHFFFAOYSA-N
• XLogP: 6.30
• 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	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide (CID 42772050) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccccc1Br.

What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide?

The InChIKey is HALLXSDUZZCNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O2/c1-22(2)19-34(30(36)26-13-6-8-14-27(26)31)21-29(35)33(20-23-10-4-3-5-11-23)17-16-24-18-32-28-15-9-7-12-25(24)28/h3-15,18,22,32H,16-17,19-21H2,1-2H3.

What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide?

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide has a molecular weight of 546.51 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42772050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).