3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione

C24H21N3O4 — CID 137295307

IUPAC3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2C1=CC(c1ccccc1)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C24H21N3O4/c1-13(28)27-17-12-16(14-8-4-3-5-9-14)19-21(24(31)26(2)23(19)30)20(17)22(25-27)15-10-6-7-11-18(15)29/h3-12,16,19-21,29H,1-2H3
InChIKeyRGDGPIAPCVSTDK-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.49
Rot. Bonds2

About 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione

3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione (PubChem CID 137295307) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione.

Molecular Properties

Compound Name3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione
PubChem CID137295307
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione
SMILESCC(=O)N1N=C(c2ccccc2O)C2C1=CC(c1ccccc1)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C24H21N3O4/c1-13(28)27-17-12-16(14-8-4-3-5-9-14)19-21(24(31)26(2)23(19)30)20(17)22(25-27)15-10-6-7-11-18(15)29/h3-12,16,19-21,29H,1-2H3
InChIKeyRGDGPIAPCVSTDK-UHFFFAOYSA-N
XLogP2.49
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 137298643
(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 135928448
(5S,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 135489367
(5R,5aS,8aS,8bS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 136801088
(4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one
CID 137105771
(4R)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one
CID 137105922

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione?
The IUPAC name of 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione (CID 137295307) is 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione.
What is the SMILES notation for 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione?
The canonical SMILES for 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione is CC(=O)N1N=C(c2ccccc2O)C2C1=CC(c1ccccc1)C1C(=O)N(C)C(=O)C21.
What is the InChIKey of 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione?
The InChIKey is RGDGPIAPCVSTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-13(28)27-17-12-16(14-8-4-3-5-9-14)19-21(24(31)26(2)23(19)30)20(17)22(25-27)15-10-6-7-11-18(15)29/h3-12,16,19-21,29H,1-2H3.
What are the key properties of 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione?
3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione has a molecular weight of 415.45 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-e]indazole-6,8-dione is sourced from PubChem (CID 137295307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).