N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide

C30H31N5O — CID 89007657

About N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide

N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide (PubChem CID 89007657) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
• PubChem CID: 89007657
• Molecular Formula: C30H31N5O
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.25
• IUPAC Name: N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide
• SMILES: CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC=O)cc1
• InChI: InChI=1S/C30H31N5O/c1-2-22-12-14-24(15-13-22)20-35-29(17-16-23-8-4-3-5-9-23)33-34-30(35)28(32-21-36)18-25-19-31-27-11-7-6-10-26(25)27/h3-15,19,21,28,31H,2,16-18,20H2,1H3,(H,32,36)/t28-/m1/s1
• InChIKey: VUYJKUQYOWBTAQ-MUUNZHRXSA-N
• XLogP: 5.19
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide (CID 89007657) is N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide.

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

The canonical SMILES for N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC=O)cc1.

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

The InChIKey is VUYJKUQYOWBTAQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31N5O/c1-2-22-12-14-24(15-13-22)20-35-29(17-16-23-8-4-3-5-9-23)33-34-30(35)28(32-21-36)18-25-19-31-27-11-7-6-10-26(25)27/h3-15,19,21,28,31H,2,16-18,20H2,1H3,(H,32,36)/t28-/m1/s1.

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

N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide has a molecular weight of 477.61 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]formamide is sourced from PubChem (CID 89007657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).