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

C35H32BrN3O4S — CID 4594755

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

2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4594755) has the molecular formula C35H32BrN3O4S and a molecular weight of 670.63 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 4594755
• Molecular Formula: C35H32BrN3O4S
• Molecular Weight: 670.63 g/mol
• Exact Mass: 669.13
• IUPAC Name: 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CSc3cn(Cc4ccc(Br)cc4)c4ccccc34)C(c3cccc(OC)c3OC)C2)cc1
• InChI: InChI=1S/C35H32BrN3O4S/c1-41-26-17-13-24(14-18-26)29-19-31(28-8-6-10-32(42-2)35(28)43-3)39(37-29)34(40)22-44-33-21-38(30-9-5-4-7-27(30)33)20-23-11-15-25(36)16-12-23/h4-18,21,31H,19-20,22H2,1-3H3
• InChIKey: MCPBYHKSZODSHK-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 65.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 4594755) is 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3cn(Cc4ccc(Br)cc4)c4ccccc34)C(c3cccc(OC)c3OC)C2)cc1.

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

The InChIKey is MCPBYHKSZODSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrN3O4S/c1-41-26-17-13-24(14-18-26)29-19-31(28-8-6-10-32(42-2)35(28)43-3)39(37-29)34(40)22-44-33-21-38(30-9-5-4-7-27(30)33)20-23-11-15-25(36)16-12-23/h4-18,21,31H,19-20,22H2,1-3H3.

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

2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 670.63 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4594755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).