N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C21H21N5O2S — CID 9290180

About N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 9290180) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
• PubChem CID: 9290180
• Molecular Formula: C21H21N5O2S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
• SMILES: COc1ccc([C@H](CNC(=O)CSc2ncn[nH]2)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C21H21N5O2S/c1-28-15-8-6-14(7-9-15)17(18-11-22-19-5-3-2-4-16(18)19)10-23-20(27)12-29-21-24-13-25-26-21/h2-9,11,13,17,22H,10,12H2,1H3,(H,23,27)(H,24,25,26)/t17-/m0/s1
• InChIKey: KDYMXNDSJPSULY-KRWDZBQOSA-N
• XLogP: 3.34
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?

The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 9290180) is N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?

The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is COc1ccc([C@H](CNC(=O)CSc2ncn[nH]2)c2c[nH]c3ccccc23)cc1.

What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?

The InChIKey is KDYMXNDSJPSULY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-28-15-8-6-14(7-9-15)17(18-11-22-19-5-3-2-4-16(18)19)10-23-20(27)12-29-21-24-13-25-26-21/h2-9,11,13,17,22H,10,12H2,1H3,(H,23,27)(H,24,25,26)/t17-/m0/s1.

What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?

N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 9290180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).