1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione

C27H22BrN3O5 — CID 66488716

About 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione

1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione (PubChem CID 66488716) has the molecular formula C27H22BrN3O5 and a molecular weight of 548.39 g/mol. Its IUPAC name is 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
• PubChem CID: 66488716
• Molecular Formula: C27H22BrN3O5
• Molecular Weight: 548.39 g/mol
• Exact Mass: 547.07
• IUPAC Name: 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
• SMILES: COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC
• InChI: InChI=1S/C27H22BrN3O5/c1-35-23-12-9-17(13-24(23)36-2)22-14-20(16-7-10-18(28)11-8-16)29-31(22)25(32)15-30-21-6-4-3-5-19(21)26(33)27(30)34/h3-13,22H,14-15H2,1-2H3
• InChIKey: PIYIFUGLHSLHQU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 88.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.39
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

The IUPAC name of 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione (CID 66488716) is 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione.

What is the SMILES notation for 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

The canonical SMILES for 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC.

What is the InChIKey of 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

The InChIKey is PIYIFUGLHSLHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O5/c1-35-23-12-9-17(13-24(23)36-2)22-14-20(16-7-10-18(28)11-8-16)29-31(22)25(32)15-30-21-6-4-3-5-19(21)26(33)27(30)34/h3-13,22H,14-15H2,1-2H3.

What are the key properties of 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione has a molecular weight of 548.39 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione is sourced from PubChem (CID 66488716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).