1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione

C29H18N4O6 — CID 135928447

IUPAC1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(c21)C(=O)N(c1ccccc1)C3=O
InChIInChI=1S/C29H18N4O6/c1-16(34)32-27-22(26(30-32)20-9-5-6-10-23(20)35)15-21(17-11-13-19(14-12-17)33(38)39)24-25(27)29(37)31(28(24)36)18-7-3-2-4-8-18/h2-15,35H,1H3
InChIKeyRRPKUOTUFONPHZ-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.44
Rot. Bonds4

About 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione

1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928447) has the molecular formula C29H18N4O6 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928447
Molecular FormulaC29H18N4O6
Molecular Weight518.49 g/mol
Exact Mass518.12
IUPAC Name1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(c21)C(=O)N(c1ccccc1)C3=O
InChIInChI=1S/C29H18N4O6/c1-16(34)32-27-22(26(30-32)20-9-5-6-10-23(20)35)15-21(17-11-13-19(14-12-17)33(38)39)24-25(27)29(37)31(28(24)36)18-7-3-2-4-8-18/h2-15,35H,1H3
InChIKeyRRPKUOTUFONPHZ-UHFFFAOYSA-N
XLogP5.44
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione (CID 135928447) is 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione is CC(=O)n1nc(-c2ccccc2O)c2cc(-c3ccc([N+](=O)[O-])cc3)c3c(c21)C(=O)N(c1ccccc1)C3=O.
What is the InChIKey of 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is RRPKUOTUFONPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4O6/c1-16(34)32-27-22(26(30-32)20-9-5-6-10-23(20)35)15-21(17-11-13-19(14-12-17)33(38)39)24-25(27)29(37)31(28(24)36)18-7-3-2-4-8-18/h2-15,35H,1H3.
What are the key properties of 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione?
1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 518.49 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(2-hydroxyphenyl)-5-(4-nitrophenyl)-7-phenylpyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).