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

C36H36FN3O2 — CID 42777113

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

4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 42777113) has the molecular formula C36H36FN3O2 and a molecular weight of 561.70 g/mol. Its IUPAC name is 4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 42777113
• Molecular Formula: C36H36FN3O2
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
• SMILES: CCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C)cc2)Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H36FN3O2/c1-3-27-12-16-30(17-13-27)36(42)40(24-29-14-18-32(37)19-15-29)25-35(41)39(23-28-10-8-26(2)9-11-28)21-20-31-22-38-34-7-5-4-6-33(31)34/h4-19,22,38H,3,20-21,23-25H2,1-2H3
• InChIKey: RTKOZLWDVPTPHJ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide (CID 42777113) is 4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide.

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

The canonical SMILES for 4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide is CCc1ccc(C(=O)N(CC(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc(C)cc2)Cc2ccc(F)cc2)cc1.

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

The InChIKey is RTKOZLWDVPTPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O2/c1-3-27-12-16-30(17-13-27)36(42)40(24-29-14-18-32(37)19-15-29)25-35(41)39(23-28-10-8-26(2)9-11-28)21-20-31-22-38-34-7-5-4-6-33(31)34/h4-19,22,38H,3,20-21,23-25H2,1-2H3.

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

4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 561.70 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 42777113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).