1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H24N4O3S — CID 41215141

About 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 41215141) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 41215141
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C24H24N4O3S/c1-30-17-10-8-16(9-11-17)23-26-27-24(28(23)14-18-5-4-12-31-18)32-15-22(29)20-13-25-21-7-3-2-6-19(20)21/h2-3,6-11,13,18,25H,4-5,12,14-15H2,1H3/t18-/m0/s1
• InChIKey: ALGNAZOFBMYLKQ-SFHVURJKSA-N
• XLogP: 4.59
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 41215141) is 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1.

What is the InChIKey of 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is ALGNAZOFBMYLKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-30-17-10-8-16(9-11-17)23-26-27-24(28(23)14-18-5-4-12-31-18)32-15-22(29)20-13-25-21-7-3-2-6-19(20)21/h2-3,6-11,13,18,25H,4-5,12,14-15H2,1H3/t18-/m0/s1.

What are the key properties of 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 448.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 41215141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).