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

C35H37N7O — CID 68742460

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

(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide (PubChem CID 68742460) has the molecular formula C35H37N7O and a molecular weight of 571.73 g/mol. Its IUPAC name is (3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 68742460
• Molecular Formula: C35H37N7O
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.31
• IUPAC Name: (3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• SMILES: O=C(NC(Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)[C@@H]1CCCNC1
• InChI: InChI=1S/C35H37N7O/c43-35(26-11-8-18-36-20-26)39-32(19-27-22-38-31-15-7-5-13-29(27)31)34-41-40-33(42(34)23-24-9-2-1-3-10-24)17-16-25-21-37-30-14-6-4-12-28(25)30/h1-7,9-10,12-15,21-22,26,32,36-38H,8,11,16-20,23H2,(H,39,43)/t26-,32?/m1/s1
• InChIKey: DESJRSILBBZHEG-PSPFREQMSA-N
• XLogP: 5.47
• TPSA: 103.42 Ų
• H-Bond Donors: 4
• 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	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide (CID 68742460) is (3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1)[C@@H]1CCCNC1.

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

The InChIKey is DESJRSILBBZHEG-PSPFREQMSA-N. The full InChI is InChI=1S/C35H37N7O/c43-35(26-11-8-18-36-20-26)39-32(19-27-22-38-31-15-7-5-13-29(27)31)34-41-40-33(42(34)23-24-9-2-1-3-10-24)17-16-25-21-37-30-14-6-4-12-28(25)30/h1-7,9-10,12-15,21-22,26,32,36-38H,8,11,16-20,23H2,(H,39,43)/t26-,32?/m1/s1.

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

(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 68742460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).