(E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

C18H14BrN5O — CID 25019964

IUPAC(E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESCn1cc(/C(=C\c2[nH]nc3ncccc23)C(N)=O)c2cc(Br)ccc21
InChIInChI=1S/C18H14BrN5O/c1-24-9-14(12-7-10(19)4-5-16(12)24)13(17(20)25)8-15-11-3-2-6-21-18(11)23-22-15/h2-9H,1H3,(H2,20,25)(H,21,22,23)/b13-8+
InChIKeyYOMTVLSXEPXDFH-MDWZMJQESA-N
MW396.25 g/mol
LogP3.24
Rot. Bonds3

About (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

(E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (PubChem CID 25019964) has the molecular formula C18H14BrN5O and a molecular weight of 396.25 g/mol. Its IUPAC name is (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
PubChem CID25019964
Molecular FormulaC18H14BrN5O
Molecular Weight396.25 g/mol
Exact Mass395.04
IUPAC Name(E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESCn1cc(/C(=C\c2[nH]nc3ncccc23)C(N)=O)c2cc(Br)ccc21
InChIInChI=1S/C18H14BrN5O/c1-24-9-14(12-7-10(19)4-5-16(12)24)13(17(20)25)8-15-11-3-2-6-21-18(11)23-22-15/h2-9H,1H3,(H2,20,25)(H,21,22,23)/b13-8+
InChIKeyYOMTVLSXEPXDFH-MDWZMJQESA-N
XLogP3.24
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.24
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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Related Compounds

3-(5-Bromo-1-methylindol-3-yl)-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
CID 71735028
3-(1-Methylindol-3-yl)-4-[1-(3-piperidin-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
CID 45272589
3-[1-[3-(Dimethylamino)propyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 45273457
3-(1-Methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727270
3-(1,7-Dimethylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727271
3-(5-Fluoro-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727272
3-(6-Fluoro-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727273
3-(5-Bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727276
3-(6-Bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727277
3-(1-Prop-2-enylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727279
3-(1-Butylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727280
3-(1-Propan-2-ylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727281

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (CID 25019964) is (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is Cn1cc(/C(=C\c2[nH]nc3ncccc23)C(N)=O)c2cc(Br)ccc21.
What is the InChIKey of (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is YOMTVLSXEPXDFH-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14BrN5O/c1-24-9-14(12-7-10(19)4-5-16(12)24)13(17(20)25)8-15-11-3-2-6-21-18(11)23-22-15/h2-9H,1H3,(H2,20,25)(H,21,22,23)/b13-8+.
What are the key properties of (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
(E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 396.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 25019964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).