(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

C14H12N4O — CID 14987264

IUPAC(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESCc1[nH]cnc1/C=C/C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C14H12N4O/c1-9-12(18-8-17-9)4-5-13(19)11-7-16-14-10(11)3-2-6-15-14/h2-8H,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyFDTVOLRUGVYZLK-SNAWJCMRSA-N
MW252.28 g/mol
LogP2.49
Rot. Bonds3

About (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (PubChem CID 14987264) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
PubChem CID14987264
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESCc1[nH]cnc1/C=C/C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C14H12N4O/c1-9-12(18-8-17-9)4-5-13(19)11-7-16-14-10(11)3-2-6-15-14/h2-8H,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyFDTVOLRUGVYZLK-SNAWJCMRSA-N
XLogP2.49
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.49
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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Related Compounds

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CID 14987253
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
(E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 166232819
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
(2-methylfuran-3-yl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43463223
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 161285453
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide
CID 146591530

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (CID 14987264) is (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is Cc1[nH]cnc1/C=C/C(=O)c1c[nH]c2ncccc12.
What is the InChIKey of (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The InChIKey is FDTVOLRUGVYZLK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12N4O/c1-9-12(18-8-17-9)4-5-13(19)11-7-16-14-10(11)3-2-6-15-14/h2-8H,1H3,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
(E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one has a molecular weight of 252.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-1H-imidazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 14987264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).