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

C34H30FN3O2S — CID 3584261

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

1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone (PubChem CID 3584261) has the molecular formula C34H30FN3O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone
• PubChem CID: 3584261
• Molecular Formula: C34H30FN3O2S
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.20
• IUPAC Name: 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone
• SMILES: COc1ccc(C2=NN(C(=O)CSc3cn(Cc4ccc(C)cc4)c4ccccc34)C(c3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C34H30FN3O2S/c1-23-7-9-24(10-8-23)20-37-21-33(29-5-3-4-6-31(29)37)41-22-34(39)38-32(26-11-15-27(35)16-12-26)19-30(36-38)25-13-17-28(40-2)18-14-25/h3-18,21,32H,19-20,22H2,1-2H3
• InChIKey: UGRSNCKXYCVPFY-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 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone?

The IUPAC name of 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone (CID 3584261) is 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone.

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

The canonical SMILES for 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone is COc1ccc(C2=NN(C(=O)CSc3cn(Cc4ccc(C)cc4)c4ccccc34)C(c3ccc(F)cc3)C2)cc1.

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

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

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

1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone 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 1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone is sourced from PubChem (CID 3584261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).