methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate

C20H17NO4 — CID 132608814

IUPACmethyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(c3ccc(C)cc3)=N[C@]1(O)c1ccccc1C2=O
InChIInChI=1S/C20H17NO4/c1-12-7-9-13(10-8-12)16-11-19(18(23)25-2)17(22)14-5-3-4-6-15(14)20(19,24)21-16/h3-10,24H,11H2,1-2H3/t19-,20-/m0/s1
InChIKeyWBOSYHXIKOTWKM-PMACEKPBSA-N
MW335.36 g/mol
LogP2.39
Rot. Bonds2

About methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate

methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate (PubChem CID 132608814) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate
PubChem CID132608814
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Namemethyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(c3ccc(C)cc3)=N[C@]1(O)c1ccccc1C2=O
InChIInChI=1S/C20H17NO4/c1-12-7-9-13(10-8-12)16-11-19(18(23)25-2)17(22)14-5-3-4-6-15(14)20(19,24)21-16/h3-10,24H,11H2,1-2H3/t19-,20-/m0/s1
InChIKeyWBOSYHXIKOTWKM-PMACEKPBSA-N
XLogP2.39
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
CID 16754218
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
3-acetyl-3a,8b-dihydroxy-2-methyl-3H-indeno[1,2-b]pyrrol-4-one
CID 78435463
methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
methyl (1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 158871678
prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7205794
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 6974474
methyl (5R)-5-[(R)-(1,3-dioxoisoindol-2-yl)-phenylmethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 44607058
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
methyl 2-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
CID 132541266
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate (CID 132608814) is methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate is COC(=O)[C@@]12CC(c3ccc(C)cc3)=N[C@]1(O)c1ccccc1C2=O.
What is the InChIKey of methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate?
The InChIKey is WBOSYHXIKOTWKM-PMACEKPBSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-7-9-13(10-8-12)16-11-19(18(23)25-2)17(22)14-5-3-4-6-15(14)20(19,24)21-16/h3-10,24H,11H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate?
methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 132608814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).