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

C35H34FN3O2 — CID 42777103

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

N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 42777103) has the molecular formula C35H34FN3O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide
• PubChem CID: 42777103
• Molecular Formula: C35H34FN3O2
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide
• SMILES: Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccc(F)cc2)C(=O)c2cccc(C)c2)cc1
• InChI: InChI=1S/C35H34FN3O2/c1-25-10-12-27(13-11-25)22-38(19-18-30-21-37-33-9-4-3-8-32(30)33)34(40)24-39(23-28-14-16-31(36)17-15-28)35(41)29-7-5-6-26(2)20-29/h3-17,20-21,37H,18-19,22-24H2,1-2H3
• InChIKey: DPGJQAYDMPAJGK-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	6.84
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]-3-methylbenzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide (CID 42777103) is N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide is Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccc(F)cc2)C(=O)c2cccc(C)c2)cc1.

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

The InChIKey is DPGJQAYDMPAJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O2/c1-25-10-12-27(13-11-25)22-38(19-18-30-21-37-33-9-4-3-8-32(30)33)34(40)24-39(23-28-14-16-31(36)17-15-28)35(41)29-7-5-6-26(2)20-29/h3-17,20-21,37H,18-19,22-24H2,1-2H3.

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

N-[(4-fluorophenyl)methyl]-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 547.67 g/mol, XLogP of 6.84, 10 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]-3-methylbenzamide is sourced from PubChem (CID 42777103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).