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

C40H36FN3O2 — CID 42777098

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

N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 42777098) has the molecular formula C40H36FN3O2 and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
• PubChem CID: 42777098
• Molecular Formula: C40H36FN3O2
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.28
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide
• SMILES: Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H36FN3O2/c1-29-11-13-30(14-12-29)26-43(24-23-35-25-42-38-10-6-5-9-37(35)38)39(45)28-44(27-31-15-21-36(41)22-16-31)40(46)34-19-17-33(18-20-34)32-7-3-2-4-8-32/h2-22,25,42H,23-24,26-28H2,1H3
• InChIKey: OMNYKLHGLSLEIH-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide (CID 42777098) is N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide is Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1.

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

The InChIKey is OMNYKLHGLSLEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN3O2/c1-29-11-13-30(14-12-29)26-43(24-23-35-25-42-38-10-6-5-9-37(35)38)39(45)28-44(27-31-15-21-36(41)22-16-31)40(46)34-19-17-33(18-20-34)32-7-3-2-4-8-32/h2-22,25,42H,23-24,26-28H2,1H3.

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

N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 609.75 g/mol, XLogP of 8.20, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 42777098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).