2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

C31H33FN6O — CID 68722109

About 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (PubChem CID 68722109) has the molecular formula C31H33FN6O and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
• PubChem CID: 68722109
• Molecular Formula: C31H33FN6O
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.27
• IUPAC Name: 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)NCC(c1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C31H33FN6O/c1-31(2,33)30(39)35-19-26(25-18-34-27-11-7-6-10-24(25)27)29-37-36-28(17-14-21-8-4-3-5-9-21)38(29)20-22-12-15-23(32)16-13-22/h3-13,15-16,18,26,34H,14,17,19-20,33H2,1-2H3,(H,35,39)
• InChIKey: CNVCAGJENSAGIW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 101.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (CID 68722109) is 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is CC(C)(N)C(=O)NCC(c1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(F)cc1.

What is the InChIKey of 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?

The InChIKey is CNVCAGJENSAGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O/c1-31(2,33)30(39)35-19-26(25-18-34-27-11-7-6-10-24(25)27)29-37-36-28(17-14-21-8-4-3-5-9-21)38(29)20-22-12-15-23(32)16-13-22/h3-13,15-16,18,26,34H,14,17,19-20,33H2,1-2H3,(H,35,39).

What are the key properties of 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?

2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 524.64 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 68722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).