(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

C22H26N2O2 — CID 19697378

IUPAC(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC(C)(C)c1cc(/C=C2/C(=O)Nc3ncccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H26N2O2/c1-21(2,3)16-11-13(12-17(18(16)25)22(4,5)6)10-15-14-8-7-9-23-19(14)24-20(15)26/h7-12,25H,1-6H3,(H,23,24,26)/b15-10+
InChIKeyPEWCKIZLBXHCMC-XNTDXEJSSA-N
MW350.46 g/mol
LogP4.87
Rot. Bonds1

About (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 19697378) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID19697378
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCC(C)(C)c1cc(/C=C2/C(=O)Nc3ncccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H26N2O2/c1-21(2,3)16-11-13(12-17(18(16)25)22(4,5)6)10-15-14-8-7-9-23-19(14)24-20(15)26/h7-12,25H,1-6H3,(H,23,24,26)/b15-10+
InChIKeyPEWCKIZLBXHCMC-XNTDXEJSSA-N
XLogP4.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 19697378) is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is CC(C)(C)c1cc(/C=C2/C(=O)Nc3ncccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is PEWCKIZLBXHCMC-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-21(2,3)16-11-13(12-17(18(16)25)22(4,5)6)10-15-14-8-7-9-23-19(14)24-20(15)26/h7-12,25H,1-6H3,(H,23,24,26)/b15-10+.
What are the key properties of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 350.46 g/mol, XLogP of 4.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 19697378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).