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

C18H20N2O2 — CID 5353444

IUPAC(5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
SMILESC/C=C(C)/C=C1/CN=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/b13-3+,14-11-
InChIKeyRAVHIRLFHVMITD-UJUVDCFZSA-N
MW296.37 g/mol
LogP2.50
Rot. Bonds2

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

(5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one (PubChem CID 5353444) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name(5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
PubChem CID5353444
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
SMILESC/C=C(C)/C=C1/CN=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/b13-3+,14-11-
InChIKeyRAVHIRLFHVMITD-UJUVDCFZSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
The IUPAC name of (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one (CID 5353444) is (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one.
What is the SMILES notation for (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
The canonical SMILES for (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one is C/C=C(C)/C=C1/CN=C2N(c3ccccc3)CCC2(O)C1=O.
What is the InChIKey of (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
The InChIKey is RAVHIRLFHVMITD-UJUVDCFZSA-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/b13-3+,14-11-.
What are the key properties of (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one?
(5Z)-3a-hydroxy-5-[(E)-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 (5Z)-3a-hydroxy-5-[(E)-2-methylbut-2-enylidene]-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one is sourced from PubChem (CID 5353444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).