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

C23H20N4O3S — CID 155554722

IUPAC(E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIInChI=1S/C23H20N4O3S/c1-31(29,30)19-5-3-18(4-6-19)21-15-27-23-20(21)12-17(14-26-23)2-7-22(28)25-13-16-8-10-24-11-9-16/h2-12,14-15H,13H2,1H3,(H,25,28)(H,26,27)/b7-2+
InChIKeyTXSRBXLJZVFELS-FARCUNLSSA-N
MW432.51 g/mol
LogP3.36
Rot. Bonds6

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

(E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 155554722) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is (E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID155554722
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name(E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIInChI=1S/C23H20N4O3S/c1-31(29,30)19-5-3-18(4-6-19)21-15-27-23-20(21)12-17(14-26-23)2-7-22(28)25-13-16-8-10-24-11-9-16/h2-12,14-15H,13H2,1H3,(H,25,28)(H,26,27)/b7-2+
InChIKeyTXSRBXLJZVFELS-FARCUNLSSA-N
XLogP3.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.36
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)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 155554722) is (E)-3-[3-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is CS(=O)(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1.
What is the InChIKey of (E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is TXSRBXLJZVFELS-FARCUNLSSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-31(29,30)19-5-3-18(4-6-19)21-15-27-23-20(21)12-17(14-26-23)2-7-22(28)25-13-16-8-10-24-11-9-16/h2-12,14-15H,13H2,1H3,(H,25,28)(H,26,27)/b7-2+.
What are the key properties of (E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 432.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 155554722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).