2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C34H30FN3O2S — CID 5146427

About 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 5146427) has the molecular formula C34H30FN3O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 5146427
• Molecular Formula: C34H30FN3O2S
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.20
• IUPAC Name: 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CSc3cn(Cc4cccc(F)c4)c4ccccc34)C(c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C34H30FN3O2S/c1-23-10-12-26(13-11-23)32-19-30(25-14-16-28(40-2)17-15-25)36-38(32)34(39)22-41-33-21-37(31-9-4-3-8-29(31)33)20-24-6-5-7-27(35)18-24/h3-18,21,32H,19-20,22H2,1-2H3
• InChIKey: IMCQBWFBLQWQPN-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 5146427) is 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3cn(Cc4cccc(F)c4)c4ccccc34)C(c3ccc(C)cc3)C2)cc1.

What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is IMCQBWFBLQWQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O2S/c1-23-10-12-26(13-11-23)32-19-30(25-14-16-28(40-2)17-15-25)36-38(32)34(39)22-41-33-21-37(31-9-4-3-8-29(31)33)20-24-6-5-7-27(35)18-24/h3-18,21,32H,19-20,22H2,1-2H3.

What are the key properties of 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 563.70 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 5146427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).