N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide

C36H39N7O2 — CID 174608027

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

N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide (PubChem CID 174608027) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide.

Molecular Properties

• Compound Name: N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide
• PubChem CID: 174608027
• Molecular Formula: C36H39N7O2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.32
• IUPAC Name: N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CCC(NC=O)CC2)cc1
• InChI: InChI=1S/C36H39N7O2/c1-45-29-13-10-25(11-14-29)23-43-35(15-12-26-21-37-32-8-4-2-6-30(26)32)40-41-36(43)34(42-18-16-28(17-19-42)39-24-44)20-27-22-38-33-9-5-3-7-31(27)33/h2-11,13-14,21-22,24,28,34,37-38H,12,15-20,23H2,1H3,(H,39,44)/t34-/m1/s1
• InChIKey: UBQXYBGBWUSSGZ-UUWRZZSWSA-N
• XLogP: 5.58
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide (CID 174608027) is N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide.

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

The canonical SMILES for N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CCC(NC=O)CC2)cc1.

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

The InChIKey is UBQXYBGBWUSSGZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-45-29-13-10-25(11-14-29)23-43-35(15-12-26-21-37-32-8-4-2-6-30(26)32)40-41-36(43)34(42-18-16-28(17-19-42)39-24-44)20-27-22-38-33-9-5-3-7-31(27)33/h2-11,13-14,21-22,24,28,34,37-38H,12,15-20,23H2,1H3,(H,39,44)/t34-/m1/s1.

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

N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide has a molecular weight of 601.76 g/mol, XLogP of 5.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R)-2-(1H-indol-3-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidin-4-yl]formamide is sourced from PubChem (CID 174608027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).