1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide

C35H37N7O — CID 135350296

About 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide

1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (PubChem CID 135350296) has the molecular formula C35H37N7O and a molecular weight of 571.73 g/mol. Its IUPAC name is 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 135350296
• Molecular Formula: C35H37N7O
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.31
• IUPAC Name: 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN([C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3c[nH]c4ccccc34)n2Cc2ccccc2)CC1
• InChI: InChI=1S/C35H37N7O/c36-34(43)25-16-18-41(19-17-25)32(20-27-22-38-31-13-7-5-11-29(27)31)35-40-39-33(42(35)23-24-8-2-1-3-9-24)15-14-26-21-37-30-12-6-4-10-28(26)30/h1-13,21-22,25,32,37-38H,14-20,23H2,(H2,36,43)/t32-/m1/s1
• InChIKey: CWGWWWMTZBZKOI-JGCGQSQUSA-N
• XLogP: 5.56
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide (CID 135350296) is 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is NC(=O)C1CCN([C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3c[nH]c4ccccc34)n2Cc2ccccc2)CC1.

What is the InChIKey of 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is CWGWWWMTZBZKOI-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H37N7O/c36-34(43)25-16-18-41(19-17-25)32(20-27-22-38-31-13-7-5-11-29(27)31)35-40-39-33(42(35)23-24-8-2-1-3-9-24)15-14-26-21-37-30-12-6-4-10-28(26)30/h1-13,21-22,25,32,37-38H,14-20,23H2,(H2,36,43)/t32-/m1/s1.

What are the key properties of 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 135350296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).