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

C32H29N3O3S2 — CID 3543291

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

2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3543291) has the molecular formula C32H29N3O3S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 3543291
• Molecular Formula: C32H29N3O3S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.17
• IUPAC Name: 2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2cn(Cc3ccccc3)c3ccccc23)c1OC
• InChI: InChI=1S/C32H29N3O3S2/c1-37-28-15-8-13-24(32(28)38-2)27-18-25(29-16-9-17-39-29)33-35(27)31(36)21-40-30-20-34(19-22-10-4-3-5-11-22)26-14-7-6-12-23(26)30/h3-17,20,27H,18-19,21H2,1-2H3
• InChIKey: NXZCBMYEMPZICR-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 56.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 3543291) is 2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2cn(Cc3ccccc3)c3ccccc23)c1OC.

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

The InChIKey is NXZCBMYEMPZICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3S2/c1-37-28-15-8-13-24(32(28)38-2)27-18-25(29-16-9-17-39-29)33-35(27)31(36)21-40-30-20-34(19-22-10-4-3-5-11-22)26-14-7-6-12-23(26)30/h3-17,20,27H,18-19,21H2,1-2H3.

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

2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 567.74 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylindol-3-yl)sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3543291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).