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]pyridine-2-carboxamide

C37H35N7O3 — CID 68741723

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]pyridine-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]pyridine-2-carboxamide (PubChem CID 68741723) has the molecular formula C37H35N7O3 and a molecular weight of 625.73 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]pyridine-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]pyridine-2-carboxamide
• PubChem CID: 68741723
• Molecular Formula: C37H35N7O3
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.28
• 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]pyridine-2-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)c(OC)c1
• InChI: InChI=1S/C37H35N7O3/c1-46-27-16-14-25(34(20-27)47-2)23-44-35(17-15-24-21-39-30-11-5-3-9-28(24)30)42-43-36(44)33(41-37(45)32-13-7-8-18-38-32)19-26-22-40-31-12-6-4-10-29(26)31/h3-14,16,18,20-22,33,39-40H,15,17,19,23H2,1-2H3,(H,41,45)
• InChIKey: LODGFBNUXGQQQE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]pyridine-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]pyridine-2-carboxamide (CID 68741723) 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]pyridine-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]pyridine-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]pyridine-2-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)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]pyridine-2-carboxamide?

The InChIKey is LODGFBNUXGQQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O3/c1-46-27-16-14-25(34(20-27)47-2)23-44-35(17-15-24-21-39-30-11-5-3-9-28(24)30)42-43-36(44)33(41-37(45)32-13-7-8-18-38-32)19-26-22-40-31-12-6-4-10-29(26)31/h3-14,16,18,20-22,33,39-40H,15,17,19,23H2,1-2H3,(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]pyridine-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]pyridine-2-carboxamide has a molecular weight of 625.73 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyridine-2-carboxamide is sourced from PubChem (CID 68741723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).