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

C25H20BrN5O — CID 25020021

IUPAC(E)-N-benzyl-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(=O)NCc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C25H20BrN5O/c1-31-15-21(19-12-17(26)9-10-23(19)31)20(25(32)28-14-16-6-3-2-4-7-16)13-22-18-8-5-11-27-24(18)30-29-22/h2-13,15H,14H2,1H3,(H,28,32)(H,27,29,30)/b20-13+
InChIKeyAQRYEKQOTYCQNV-DEDYPNTBSA-N
MW486.37 g/mol
LogP5.07
Rot. Bonds5

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

(E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (PubChem CID 25020021) has the molecular formula C25H20BrN5O and a molecular weight of 486.37 g/mol. Its IUPAC name is (E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
PubChem CID25020021
Molecular FormulaC25H20BrN5O
Molecular Weight486.37 g/mol
Exact Mass485.09
IUPAC Name(E)-N-benzyl-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(=O)NCc2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C25H20BrN5O/c1-31-15-21(19-12-17(26)9-10-23(19)31)20(25(32)28-14-16-6-3-2-4-7-16)13-22-18-8-5-11-27-24(18)30-29-22/h2-13,15H,14H2,1H3,(H,28,32)(H,27,29,30)/b20-13+
InChIKeyAQRYEKQOTYCQNV-DEDYPNTBSA-N
XLogP5.07
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 55.07
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 (E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (CID 25020021) is (E)-N-benzyl-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)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-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(=O)NCc2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of (E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is AQRYEKQOTYCQNV-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H20BrN5O/c1-31-15-21(19-12-17(26)9-10-23(19)31)20(25(32)28-14-16-6-3-2-4-7-16)13-22-18-8-5-11-27-24(18)30-29-22/h2-13,15H,14H2,1H3,(H,28,32)(H,27,29,30)/b20-13+.
What are the key properties of (E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
(E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 486.37 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 25020021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).