3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one

C18H20N2O2 — CID 2409

IUPAC3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
SMILESCC=C(C)C=C1CN=C2N(c3ccccc3)CCC2(O)C1=O
InChIInChI=1S/C18H20N2O2/c1-3-13(2)11-14-12-19-17-18(22,16(14)21)9-10-20(17)15-7-5-4-6-8-15/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyRAVHIRLFHVMITD-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.50
Rot. Bonds2

About 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one

3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 2409) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
PubChem CID2409
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
SMILESCC=C(C)C=C1CN=C2N(c3ccccc3)CCC2(O)C1=O
InChIInChI=1S/C18H20N2O2/c1-3-13(2)11-14-12-19-17-18(22,16(14)21)9-10-20(17)15-7-5-4-6-8-15/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyRAVHIRLFHVMITD-UHFFFAOYSA-N
XLogP2.50
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one
CID 71684664
(5Z)-3a-Hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
CID 5353444
3a-hydroxy-6-methyl-1-phenyl-3,7-dihydro-2H-pyrrolo[2,3-b]quinolin-7-id-4-one;yttrium
CID 147984932
(3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3,6,7-tetrahydropyrrolo[2,3-b]quinolin-7-id-4-one;3a-hydroxy-6-methyl-1-phenyl-2,3,6,7-tetrahydropyrrolo[2,3-b]quinolin-7-id-4-one;6-methyl-1-phenyl-3,3a,6,7-tetrahydro-2H-pyrrolo[2,3-b]quinolin-7-id-4-one;tris(yttrium)
CID 161598334
7-Hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one
CID 169315925
3a-hydroxy-7,7-dimethyl-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one
CID 170023179
3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one
CID 170023190
CID 174089296
CID 174089296
(5E)-3a-hydroxy-5-[(Z)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
CID 24014402
3a-Hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one
CID 53394045
(3aS,4aR,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one
CID 94063135
(3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one
CID 94063136

Frequently Asked Questions

What is the IUPAC name of 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
The IUPAC name of 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one (CID 2409) is 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one.
What is the SMILES notation for 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
The canonical SMILES for 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one is CC=C(C)C=C1CN=C2N(c3ccccc3)CCC2(O)C1=O.
What is the InChIKey of 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
The InChIKey is RAVHIRLFHVMITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-13(2)11-14-12-19-17-18(22,16(14)21)9-10-20(17)15-7-5-4-6-8-15/h3-8,11,22H,9-10,12H2,1-2H3.
What are the key properties of 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one has a molecular weight of 296.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 2409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).