4-amino-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]piperidine-4-carboxamide

C36H40N8O2 — CID 74963276

About 4-amino-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]piperidine-4-carboxamide

4-amino-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]piperidine-4-carboxamide (PubChem CID 74963276) has the molecular formula C36H40N8O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 4-amino-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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-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]piperidine-4-carboxamide
• PubChem CID: 74963276
• Molecular Formula: C36H40N8O2
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.33
• IUPAC Name: 4-amino-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]piperidine-4-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)C2(N)CCNCC2)cc1
• InChI: InChI=1S/C36H40N8O2/c1-46-27-13-10-24(11-14-27)23-44-33(15-12-25-21-39-30-8-4-2-6-28(25)30)42-43-34(44)32(41-35(45)36(37)16-18-38-19-17-36)20-26-22-40-31-9-5-3-7-29(26)31/h2-11,13-14,21-22,32,38-40H,12,15-20,23,37H2,1H3,(H,41,45)
• InChIKey: LVMOZECTODQANV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 138.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-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]piperidine-4-carboxamide?

The IUPAC name of 4-amino-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]piperidine-4-carboxamide (CID 74963276) is 4-amino-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]piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-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]piperidine-4-carboxamide?

The canonical SMILES for 4-amino-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]piperidine-4-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)C2(N)CCNCC2)cc1.

What is the InChIKey of 4-amino-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]piperidine-4-carboxamide?

The InChIKey is LVMOZECTODQANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O2/c1-46-27-13-10-24(11-14-27)23-44-33(15-12-25-21-39-30-8-4-2-6-28(25)30)42-43-34(44)32(41-35(45)36(37)16-18-38-19-17-36)20-26-22-40-31-9-5-3-7-29(26)31/h2-11,13-14,21-22,32,38-40H,12,15-20,23,37H2,1H3,(H,41,45).

What are the key properties of 4-amino-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]piperidine-4-carboxamide?

4-amino-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]piperidine-4-carboxamide has a molecular weight of 616.77 g/mol, XLogP of 4.56, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-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]piperidine-4-carboxamide is sourced from PubChem (CID 74963276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).