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

C30H32N6O2 — CID 77460849

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

N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide (PubChem CID 77460849) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
• PubChem CID: 77460849
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
• SMILES: COc1ccc(Cn2c(C(N)Cc3c[nH]c4ccccc34)nnc2C(Cc2ccccc2)NC(C)=O)cc1
• InChI: InChI=1S/C30H32N6O2/c1-20(37)33-28(16-21-8-4-3-5-9-21)30-35-34-29(36(30)19-22-12-14-24(38-2)15-13-22)26(31)17-23-18-32-27-11-7-6-10-25(23)27/h3-15,18,26,28,32H,16-17,19,31H2,1-2H3,(H,33,37)
• InChIKey: QKAWKQVDBBSJPJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide (CID 77460849) is N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide.

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

The canonical SMILES for N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide is COc1ccc(Cn2c(C(N)Cc3c[nH]c4ccccc34)nnc2C(Cc2ccccc2)NC(C)=O)cc1.

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

The InChIKey is QKAWKQVDBBSJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-20(37)33-28(16-21-8-4-3-5-9-21)30-35-34-29(36(30)19-22-12-14-24(38-2)15-13-22)26(31)17-23-18-32-27-11-7-6-10-25(23)27/h3-15,18,26,28,32H,16-17,19,31H2,1-2H3,(H,33,37).

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

N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide has a molecular weight of 508.63 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[1-amino-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide is sourced from PubChem (CID 77460849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).