1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide

C31H34N6OS — CID 90893761

About 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide

1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 90893761) has the molecular formula C31H34N6OS and a molecular weight of 538.72 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
• PubChem CID: 90893761
• Molecular Formula: C31H34N6OS
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.25
• IUPAC Name: 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C(Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2cccs2)CC1
• InChI: InChI=1S/C31H34N6OS/c32-30(38)23-14-16-36(17-15-23)28(19-24-20-33-27-11-5-4-10-26(24)27)31-35-34-29(13-12-22-7-2-1-3-8-22)37(31)21-25-9-6-18-39-25/h1-11,18,20,23,28,33H,12-17,19,21H2,(H2,32,38)
• InChIKey: GNZLXTPWVXSGRP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (CID 90893761) is 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2cccs2)CC1.

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

The InChIKey is GNZLXTPWVXSGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6OS/c32-30(38)23-14-16-36(17-15-23)28(19-24-20-33-27-11-5-4-10-26(24)27)31-35-34-29(13-12-22-7-2-1-3-8-22)37(31)21-25-9-6-18-39-25/h1-11,18,20,23,28,33H,12-17,19,21H2,(H2,32,38).

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

1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 538.72 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 90893761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).