(2S)-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]piperidine-2-carboxamide

C36H39N7O2 — CID 174651543

About (2S)-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]piperidine-2-carboxamide

(2S)-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]piperidine-2-carboxamide (PubChem CID 174651543) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is (2S)-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]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]piperidine-2-carboxamide
• PubChem CID: 174651543
• Molecular Formula: C36H39N7O2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.32
• IUPAC Name: (2S)-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]piperidine-2-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)N2CCCC[C@H]2C(N)=O)cc1
• InChI: InChI=1S/C36H39N7O2/c1-45-27-16-13-24(14-17-27)23-43-34(18-15-25-21-38-30-10-4-2-8-28(25)30)40-41-36(43)33(42-19-7-6-12-32(42)35(37)44)20-26-22-39-31-11-5-3-9-29(26)31/h2-5,8-11,13-14,16-17,21-22,32-33,38-39H,6-7,12,15,18-20,23H2,1H3,(H2,37,44)/t32-,33+/m0/s1
• InChIKey: PEBQWJLOSDHUMP-JHOUSYSJSA-N
• XLogP: 5.71
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-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]piperidine-2-carboxamide?

The IUPAC name of (2S)-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]piperidine-2-carboxamide (CID 174651543) is (2S)-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]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-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]piperidine-2-carboxamide?

The canonical SMILES for (2S)-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]piperidine-2-carboxamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)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-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide?

The InChIKey is PEBQWJLOSDHUMP-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-45-27-16-13-24(14-17-27)23-43-34(18-15-25-21-38-30-10-4-2-8-28(25)30)40-41-36(43)33(42-19-7-6-12-32(42)35(37)44)20-26-22-39-31-11-5-3-9-29(26)31/h2-5,8-11,13-14,16-17,21-22,32-33,38-39H,6-7,12,15,18-20,23H2,1H3,(H2,37,44)/t32-,33+/m0/s1.

What are the key properties of (2S)-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]piperidine-2-carboxamide?

(2S)-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]piperidine-2-carboxamide has a molecular weight of 601.76 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 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-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 174651543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).