(2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide

C34H38N6O2 — CID 135350272

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

(2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide (PubChem CID 135350272) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is (2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide
• PubChem CID: 135350272
• Molecular Formula: C34H38N6O2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.31
• IUPAC Name: (2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CCCC[C@H]2C(N)=O)cc1
• InChI: InChI=1S/C34H38N6O2/c1-42-27-17-14-25(15-18-27)23-40-32(19-16-24-9-3-2-4-10-24)37-38-34(40)31(39-20-8-7-13-30(39)33(35)41)21-26-22-36-29-12-6-5-11-28(26)29/h2-6,9-12,14-15,17-18,22,30-31,36H,7-8,13,16,19-21,23H2,1H3,(H2,35,41)/t30-,31+/m0/s1
• InChIKey: LJRKMDYNFGCFSJ-IOWSJCHKSA-N
• XLogP: 5.23
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide (CID 135350272) is (2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CCCC[C@H]2C(N)=O)cc1.

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

The InChIKey is LJRKMDYNFGCFSJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-42-27-17-14-25(15-18-27)23-40-32(19-16-24-9-3-2-4-10-24)37-38-34(40)31(39-20-8-7-13-30(39)33(35)41)21-26-22-36-29-12-6-5-11-28(26)29/h2-6,9-12,14-15,17-18,22,30-31,36H,7-8,13,16,19-21,23H2,1H3,(H2,35,41)/t30-,31+/m0/s1.

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

(2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 135350272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).