3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C29H29BrFN3O3 — CID 4145730

About 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 4145730) has the molecular formula C29H29BrFN3O3 and a molecular weight of 566.47 g/mol. Its IUPAC name is 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 4145730
• Molecular Formula: C29H29BrFN3O3
• Molecular Weight: 566.47 g/mol
• Exact Mass: 565.14
• IUPAC Name: 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C29H29BrFN3O3/c1-37-16-15-34(29(36)22-5-4-6-24(30)17-22)20-28(35)33(19-21-9-11-25(31)12-10-21)14-13-23-18-32-27-8-3-2-7-26(23)27/h2-12,17-18,32H,13-16,19-20H2,1H3
• InChIKey: XMNQPUKCSJVBIN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 4145730) is 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

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

The canonical SMILES for 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)c1cccc(Br)c1.

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

The InChIKey is XMNQPUKCSJVBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN3O3/c1-37-16-15-34(29(36)22-5-4-6-24(30)17-22)20-28(35)33(19-21-9-11-25(31)12-10-21)14-13-23-18-32-27-8-3-2-7-26(23)27/h2-12,17-18,32H,13-16,19-20H2,1H3.

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

3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 566.47 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4145730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).