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

C30H31FN6O — CID 68723751

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

2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (PubChem CID 68723751) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
• PubChem CID: 68723751
• Molecular Formula: C30H31FN6O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-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(Cc2ccccc2)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C30H31FN6O/c1-30(2,32)29(38)34-18-25(24-17-33-26-11-7-6-10-23(24)26)28-36-35-27(16-20-8-4-3-5-9-20)37(28)19-21-12-14-22(31)15-13-21/h3-15,17,25,33H,16,18-19,32H2,1-2H3,(H,34,38)
• InChIKey: FUQFJEKSKMDYDN-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 101.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (CID 68723751) is 2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

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

The canonical SMILES for 2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-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(Cc2ccccc2)n1Cc1ccc(F)cc1.

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

The InChIKey is FUQFJEKSKMDYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-30(2,32)29(38)34-18-25(24-17-33-26-11-7-6-10-23(24)26)28-36-35-27(16-20-8-4-3-5-9-20)37(28)19-21-12-14-22(31)15-13-21/h3-15,17,25,33H,16,18-19,32H2,1-2H3,(H,34,38).

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

2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 510.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 68723751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).