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

C31H25N3O5 — CID 66488561

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

1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione (PubChem CID 66488561) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
• PubChem CID: 66488561
• Molecular Formula: C31H25N3O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC
• InChI: InChI=1S/C31H25N3O5/c1-38-27-14-13-22(16-28(27)39-2)26-17-24(21-12-11-19-7-3-4-8-20(19)15-21)32-34(26)29(35)18-33-25-10-6-5-9-23(25)30(36)31(33)37/h3-16,26H,17-18H2,1-2H3
• InChIKey: SJZJRMGAOMUTMY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 88.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	4.76
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-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione?

The IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione (CID 66488561) is 1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione.

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

The canonical SMILES for 1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)C(=O)c3ccccc32)cc1OC.

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

The InChIKey is SJZJRMGAOMUTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-38-27-14-13-22(16-28(27)39-2)26-17-24(21-12-11-19-7-3-4-8-20(19)15-21)32-34(26)29(35)18-33-25-10-6-5-9-23(25)30(36)31(33)37/h3-16,26H,17-18H2,1-2H3.

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

1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione has a molecular weight of 519.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3,4-dimethoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione is sourced from PubChem (CID 66488561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).