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

C23H20N4O2 — CID 155533282

IUPAC(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCOC1=CC=C(C=C1)C2=CNC3=C2C=C(C=N3)/C=C/C(=O)NCC4=CC=NC=C4
InChIInChI=1S/C23H20N4O2/c1-29-19-5-3-18(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+
InChIKeyYPAITSINMJTFDT-FARCUNLSSA-N
MW384.40 g/mol
LogP3.00
Rot. Bonds6

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

(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 155533282) has the molecular formula C23H20N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID155533282
Molecular FormulaC23H20N4O2
Molecular Weight384.40 g/mol
Exact Mass384.16
IUPAC Name(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCOC1=CC=C(C=C1)C2=CNC3=C2C=C(C=N3)/C=C/C(=O)NCC4=CC=NC=C4
InChIInChI=1S/C23H20N4O2/c1-29-19-5-3-18(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+
InChIKeyYPAITSINMJTFDT-FARCUNLSSA-N
XLogP3.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity555

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.00
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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Related Compounds

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CID 16750094
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Rwj-68354
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N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(3-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
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N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081771
2-(4-(Butyl(methyl)amino)-6-(2-methoxyphenethylamino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
CID 23729140
N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
2-(4-(2-Methoxyphenethylamino)-6-(methyl((S)-1-phenylethyl)amino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
CID 24767910
5-[(5-Methoxy-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine
CID 59593266
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 155533282) is (E)-3-[3-(4-methoxyphenyl)-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-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is COC1=CC=C(C=C1)C2=CNC3=C2C=C(C=N3)/C=C/C(=O)NCC4=CC=NC=C4.
What is the InChIKey of (E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is YPAITSINMJTFDT-FARCUNLSSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-29-19-5-3-18(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-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 384.40 g/mol, XLogP of 3.00, 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-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 155533282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).