N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide

C37H35N7O2 — CID 68735925

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

N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide (PubChem CID 68735925) has the molecular formula C37H35N7O2 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide
• PubChem CID: 68735925
• Molecular Formula: C37H35N7O2
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.29
• IUPAC Name: N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccn2)cc1
• InChI: InChI=1S/C37H35N7O2/c1-46-29-16-13-25(14-17-29)24-44-35(18-15-26-22-39-32-11-4-2-9-30(26)32)42-43-37(44)34(41-36(45)21-28-8-6-7-19-38-28)20-27-23-40-33-12-5-3-10-31(27)33/h2-14,16-17,19,22-23,34,39-40H,15,18,20-21,24H2,1H3,(H,41,45)
• InChIKey: NPJGTSFJEBZQFM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 113.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide (CID 68735925) is N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide.

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

The canonical SMILES for N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccn2)cc1.

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

The InChIKey is NPJGTSFJEBZQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O2/c1-46-29-16-13-25(14-17-29)24-44-35(18-15-26-22-39-32-11-4-2-9-30(26)32)42-43-37(44)34(41-36(45)21-28-8-6-7-19-38-28)20-27-23-40-33-12-5-3-10-31(27)33/h2-14,16-17,19,22-23,34,39-40H,15,18,20-21,24H2,1H3,(H,41,45).

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

N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide has a molecular weight of 609.73 g/mol, XLogP of 6.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 68735925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).