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

C22H18N4O — CID 155529891

IUPAC(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1
InChIInChI=1S/C22H18N4O/c27-21(24-13-16-8-10-23-11-9-16)7-6-17-12-19-20(15-26-22(19)25-14-17)18-4-2-1-3-5-18/h1-12,14-15H,13H2,(H,24,27)(H,25,26)/b7-6+
InChIKeyVHADHKREVMSHCI-VOTSOKGWSA-N
MW354.41 g/mol
LogP3.95
Rot. Bonds5

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

(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 155529891) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID155529891
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1
InChIInChI=1S/C22H18N4O/c27-21(24-13-16-8-10-23-11-9-16)7-6-17-12-19-20(15-26-22(19)25-14-17)18-4-2-1-3-5-18/h1-12,14-15H,13H2,(H,24,27)(H,25,26)/b7-6+
InChIKeyVHADHKREVMSHCI-VOTSOKGWSA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.95
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-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 155529891) is (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccncc1.
What is the InChIKey of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is VHADHKREVMSHCI-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H18N4O/c27-21(24-13-16-8-10-23-11-9-16)7-6-17-12-19-20(15-26-22(19)25-14-17)18-4-2-1-3-5-18/h1-12,14-15H,13H2,(H,24,27)(H,25,26)/b7-6+.
What are the key properties of (E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 3.95, 5 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-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 155529891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).