(3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

C18H16N2O3 — CID 58478771

IUPAC(3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncccc2/C1=C1\OCc2cc(CCCO)ccc21
InChIInChI=1S/C18H16N2O3/c21-8-2-3-11-5-6-13-12(9-11)10-23-16(13)15-14-4-1-7-19-17(14)20-18(15)22/h1,4-7,9,21H,2-3,8,10H2,(H,19,20,22)/b16-15+
InChIKeyYNLFTOOVRPISSQ-FOCLMDBBSA-N
MW308.34 g/mol
LogP2.36
Rot. Bonds3

About (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

(3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 58478771) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID58478771
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncccc2/C1=C1\OCc2cc(CCCO)ccc21
InChIInChI=1S/C18H16N2O3/c21-8-2-3-11-5-6-13-12(9-11)10-23-16(13)15-14-4-1-7-19-17(14)20-18(15)22/h1,4-7,9,21H,2-3,8,10H2,(H,19,20,22)/b16-15+
InChIKeyYNLFTOOVRPISSQ-FOCLMDBBSA-N
XLogP2.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
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 (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 58478771) is (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is O=C1Nc2ncccc2/C1=C1\OCc2cc(CCCO)ccc21.
What is the InChIKey of (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is YNLFTOOVRPISSQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-8-2-3-11-5-6-13-12(9-11)10-23-16(13)15-14-4-1-7-19-17(14)20-18(15)22/h1,4-7,9,21H,2-3,8,10H2,(H,19,20,22)/b16-15+.
What are the key properties of (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
(3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 308.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-(3-hydroxypropyl)-3H-2-benzofuran-1-ylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 58478771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).