2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C31H27N3OS2 — CID 41049014

About 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41049014) has the molecular formula C31H27N3OS2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41049014
• Molecular Formula: C31H27N3OS2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2cn(Cc3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C31H27N3OS2/c1-22-13-15-24(16-14-22)28-18-26(29-12-7-17-36-29)32-34(28)31(35)21-37-30-20-33(19-23-8-3-2-4-9-23)27-11-6-5-10-25(27)30/h2-17,20,28H,18-19,21H2,1H3/t28-/m0/s1
• InChIKey: XKCAPDCIAFQECG-NDEPHWFRSA-N
• XLogP: 7.53
• TPSA: 37.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 41049014) is 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2cn(Cc3ccccc3)c3ccccc23)cc1.

What is the InChIKey of 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is XKCAPDCIAFQECG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H27N3OS2/c1-22-13-15-24(16-14-22)28-18-26(29-12-7-17-36-29)32-34(28)31(35)21-37-30-20-33(19-23-8-3-2-4-9-23)27-11-6-5-10-25(27)30/h2-17,20,28H,18-19,21H2,1H3/t28-/m0/s1.

What are the key properties of 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 521.71 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41049014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).