(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide

C25H22N4O2 — CID 142737578

IUPAC(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1
InChIInChI=1S/C25H22N4O2/c1-17(30)19-6-8-20(9-7-19)23-16-29-25-22(23)14-18(15-28-25)5-10-24(31)27-13-11-21-4-2-3-12-26-21/h2-10,12,14-16H,11,13H2,1H3,(H,27,31)(H,28,29)/b10-5+
InChIKeyMGDDROFJVOHQDE-BJMVGYQFSA-N
MW410.48 g/mol
LogP4.20
Rot. Bonds7

About (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide

(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide (PubChem CID 142737578) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
PubChem CID142737578
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1
InChIInChI=1S/C25H22N4O2/c1-17(30)19-6-8-20(9-7-19)23-16-29-25-22(23)14-18(15-28-25)5-10-24(31)27-13-11-21-4-2-3-12-26-21/h2-10,12,14-16H,11,13H2,1H3,(H,27,31)(H,28,29)/b10-5+
InChIKeyMGDDROFJVOHQDE-BJMVGYQFSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.20
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)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide (CID 142737578) is (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide is CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCCc4ccccn4)cc23)cc1.
What is the InChIKey of (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The InChIKey is MGDDROFJVOHQDE-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17(30)19-6-8-20(9-7-19)23-16-29-25-22(23)14-18(15-28-25)5-10-24(31)27-13-11-21-4-2-3-12-26-21/h2-10,12,14-16H,11,13H2,1H3,(H,27,31)(H,28,29)/b10-5+.
What are the key properties of (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide?
(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide has a molecular weight of 410.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 142737578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).