(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

C18H17N3O — CID 122182252

IUPAC(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ncccc32)cc1
InChIInChI=1S/C18H17N3O/c1-21(2)14-10-8-13(9-11-14)5-3-6-16-15-7-4-12-19-17(15)20-18(16)22/h3-12H,1-2H3,(H,19,20,22)/b5-3+,16-6-
InChIKeyKLWMYERGKGRVCC-QCWVPXHQSA-N
MW291.35 g/mol
LogP3.20
Rot. Bonds3

About (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 122182252) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID122182252
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ncccc32)cc1
InChIInChI=1S/C18H17N3O/c1-21(2)14-10-8-13(9-11-14)5-3-6-16-15-7-4-12-19-17(15)20-18(16)22/h3-12H,1-2H3,(H,19,20,22)/b5-3+,16-6-
InChIKeyKLWMYERGKGRVCC-QCWVPXHQSA-N
XLogP3.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 219990
4-Aminobenzamidopyridine
CID 81976
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CID 898760
4-Methyl-2-phthalimidopyridine
CID 10999049
Src-820 R
CID 63120
2-methyl-N-pyridin-2-ylbenzamide
CID 799062
Acetamido deriv. 12
CID 6539894
Acetamido deriv. 13
CID 6539895
2-(4-isobutylphenyl)-N-(3-methylpyridin-2-yl)propanamide
CID 6612586
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-phenyl-2-pyridinyl)acetamide
CID 118174089
N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 748359
N-(pyridin-2-ylcarbamoyl)benzamide
CID 2985532

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 122182252) is (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ncccc32)cc1.
What is the InChIKey of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is KLWMYERGKGRVCC-QCWVPXHQSA-N. The full InChI is InChI=1S/C18H17N3O/c1-21(2)14-10-8-13(9-11-14)5-3-6-16-15-7-4-12-19-17(15)20-18(16)22/h3-12H,1-2H3,(H,19,20,22)/b5-3+,16-6-.
What are the key properties of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 291.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 122182252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).