N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide

C36H35N5O3 — CID 91160343

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

N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide (PubChem CID 91160343) has the molecular formula C36H35N5O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide
• PubChem CID: 91160343
• Molecular Formula: C36H35N5O3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C36H35N5O3/c1-43-29-19-18-27(33(22-29)44-2)24-41-34(20-17-25-11-5-3-6-12-25)39-40-35(41)32(38-36(42)26-13-7-4-8-14-26)21-28-23-37-31-16-10-9-15-30(28)31/h3-16,18-19,22-23,32,37H,17,20-21,24H2,1-2H3,(H,38,42)
• InChIKey: LBVFTXXZXIUMCK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide (CID 91160343) is N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide.

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

The canonical SMILES for N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c(OC)c1.

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

The InChIKey is LBVFTXXZXIUMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3/c1-43-29-19-18-27(33(22-29)44-2)24-41-34(20-17-25-11-5-3-6-12-25)39-40-35(41)32(38-36(42)26-13-7-4-8-14-26)21-28-23-37-31-16-10-9-15-30(28)31/h3-16,18-19,22-23,32,37H,17,20-21,24H2,1-2H3,(H,38,42).

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

N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide has a molecular weight of 585.71 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 91160343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).