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

C36H34N8O3 — CID 68722519

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

N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 68722519) has the molecular formula C36H34N8O3 and a molecular weight of 626.72 g/mol. Its IUPAC name is N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 68722519
• Molecular Formula: C36H34N8O3
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.28
• IUPAC Name: N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)c2cnccn2)c(OC)c1
• InChI: InChI=1S/C36H34N8O3/c1-46-26-13-11-24(33(18-26)47-2)22-44-34(14-12-23-19-39-29-9-5-3-7-27(23)29)42-43-35(44)31(41-36(45)32-21-37-15-16-38-32)17-25-20-40-30-10-6-4-8-28(25)30/h3-11,13,15-16,18-21,31,39-40H,12,14,17,22H2,1-2H3,(H,41,45)
• InChIKey: NMBVDDPPDKILJI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 135.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide (CID 68722519) is N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)c2cnccn2)c(OC)c1.

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

The InChIKey is NMBVDDPPDKILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O3/c1-46-26-13-11-24(33(18-26)47-2)22-44-34(14-12-23-19-39-29-9-5-3-7-27(23)29)42-43-35(44)31(41-36(45)32-21-37-15-16-38-32)17-25-20-40-30-10-6-4-8-28(25)30/h3-11,13,15-16,18-21,31,39-40H,12,14,17,22H2,1-2H3,(H,41,45).

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

N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 626.72 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 68722519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).