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

C22H23BrN6O — CID 25020022

IUPAC(E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESCN(C)CCNC(=O)/C(=C/c1[nH]nc2ncccc12)c1cn(C)c2ccc(Br)cc12
InChIInChI=1S/C22H23BrN6O/c1-28(2)10-9-25-22(30)17(12-19-15-5-4-8-24-21(15)27-26-19)18-13-29(3)20-7-6-14(23)11-16(18)20/h4-8,11-13H,9-10H2,1-3H3,(H,25,30)(H,24,26,27)/b17-12+
InChIKeyGBDTVWXYXZJYSK-SFQUDFHCSA-N
MW467.37 g/mol
LogP3.43
Rot. Bonds6

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

(E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (PubChem CID 25020022) has the molecular formula C22H23BrN6O and a molecular weight of 467.37 g/mol. Its IUPAC name is (E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
PubChem CID25020022
Molecular FormulaC22H23BrN6O
Molecular Weight467.37 g/mol
Exact Mass466.11
IUPAC Name(E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESCN(C)CCNC(=O)/C(=C/c1[nH]nc2ncccc12)c1cn(C)c2ccc(Br)cc12
InChIInChI=1S/C22H23BrN6O/c1-28(2)10-9-25-22(30)17(12-19-15-5-4-8-24-21(15)27-26-19)18-13-29(3)20-7-6-14(23)11-16(18)20/h4-8,11-13H,9-10H2,1-3H3,(H,25,30)(H,24,26,27)/b17-12+
InChIKeyGBDTVWXYXZJYSK-SFQUDFHCSA-N
XLogP3.43
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (CID 25020022) is (E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-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)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is CN(C)CCNC(=O)/C(=C/c1[nH]nc2ncccc12)c1cn(C)c2ccc(Br)cc12.
What is the InChIKey of (E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is GBDTVWXYXZJYSK-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H23BrN6O/c1-28(2)10-9-25-22(30)17(12-19-15-5-4-8-24-21(15)27-26-19)18-13-29(3)20-7-6-14(23)11-16(18)20/h4-8,11-13H,9-10H2,1-3H3,(H,25,30)(H,24,26,27)/b17-12+.
What are the key properties of (E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
(E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 467.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 25020022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).