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

C24H20N4O2 — CID 155565616

IUPAC(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIInChI=1S/C24H20N4O2/c1-16(29)19-3-5-20(6-4-19)22-15-28-24-21(22)12-18(14-27-24)2-7-23(30)26-13-17-8-10-25-11-9-17/h2-12,14-15H,13H2,1H3,(H,26,30)(H,27,28)/b7-2+
InChIKeyUPVRUJKBGPVOPC-FARCUNLSSA-N
MW396.45 g/mol
LogP4.16
Rot. Bonds6

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

(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 155565616) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID155565616
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIInChI=1S/C24H20N4O2/c1-16(29)19-3-5-20(6-4-19)22-15-28-24-21(22)12-18(14-27-24)2-7-23(30)26-13-17-8-10-25-11-9-17/h2-12,14-15H,13H2,1H3,(H,26,30)(H,27,28)/b7-2+
InChIKeyUPVRUJKBGPVOPC-FARCUNLSSA-N
XLogP4.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.16
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-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 155565616) is (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1.
What is the InChIKey of (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is UPVRUJKBGPVOPC-FARCUNLSSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-16(29)19-3-5-20(6-4-19)22-15-28-24-21(22)12-18(14-27-24)2-7-23(30)26-13-17-8-10-25-11-9-17/h2-12,14-15H,13H2,1H3,(H,26,30)(H,27,28)/b7-2+.
What are the key properties of (E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 4.16, 6 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-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 155565616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).