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

C23H20N4O — CID 134138839

IUPAC(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1
InChIInChI=1S/C23H20N4O/c28-22(25-13-10-17-8-11-24-12-9-17)7-6-18-14-20-21(16-27-23(20)26-15-18)19-4-2-1-3-5-19/h1-9,11-12,14-16H,10,13H2,(H,25,28)(H,26,27)/b7-6+
InChIKeyMLIREKNKUDEKID-VOTSOKGWSA-N
MW368.44 g/mol
LogP4.00
Rot. Bonds6

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

(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide (PubChem CID 134138839) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
PubChem CID134138839
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1
InChIInChI=1S/C23H20N4O/c28-22(25-13-10-17-8-11-24-12-9-17)7-6-18-14-20-21(16-27-23(20)26-15-18)19-4-2-1-3-5-19/h1-9,11-12,14-16H,10,13H2,(H,25,28)(H,26,27)/b7-6+
InChIKeyMLIREKNKUDEKID-VOTSOKGWSA-N
XLogP4.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide (CID 134138839) is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccncc1.
What is the InChIKey of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide?
The InChIKey is MLIREKNKUDEKID-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H20N4O/c28-22(25-13-10-17-8-11-24-12-9-17)7-6-18-14-20-21(16-27-23(20)26-15-18)19-4-2-1-3-5-19/h1-9,11-12,14-16H,10,13H2,(H,25,28)(H,26,27)/b7-6+.
What are the key properties of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide?
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide has a molecular weight of 368.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2-pyridin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 134138839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).