(5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione

C24H18ClN3O4 — CID 135928444

IUPAC(5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc(Cl)cc1)=C2
InChIInChI=1S/C24H18ClN3O4/c1-12(29)28-22-17(21(26-28)15-5-3-4-6-18(15)30)11-16(13-7-9-14(25)10-8-13)19-20(22)24(32)27(2)23(19)31/h3-11,19-20,30H,1-2H3/t19-,20-/m0/s1
InChIKeyVBGHCODWCAILIO-PMACEKPBSA-N
MW447.88 g/mol
LogP3.82
Rot. Bonds2

About (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione

(5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928444) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928444
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Name(5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc(Cl)cc1)=C2
InChIInChI=1S/C24H18ClN3O4/c1-12(29)28-22-17(21(26-28)15-5-3-4-6-18(15)30)11-16(13-7-9-14(25)10-8-13)19-20(22)24(32)27(2)23(19)31/h3-11,19-20,30H,1-2H3/t19-,20-/m0/s1
InChIKeyVBGHCODWCAILIO-PMACEKPBSA-N
XLogP3.82
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (CID 135928444) is (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is CC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccc(Cl)cc1)=C2.
What is the InChIKey of (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is VBGHCODWCAILIO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-12(29)28-22-17(21(26-28)15-5-3-4-6-18(15)30)11-16(13-7-9-14(25)10-8-13)19-20(22)24(32)27(2)23(19)31/h3-11,19-20,30H,1-2H3/t19-,20-/m0/s1.
What are the key properties of (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
(5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 447.88 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-1-acetyl-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)-7-methyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).