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

C22H18N4O2 — CID 122421669

IUPACN-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIInChI=1S/C22H18N4O2/c1-3-21(27)26-17-8-15(9-18(11-17)28-2)16-10-19-20(13-25-22(19)24-12-16)14-4-6-23-7-5-14/h3-13H,1H2,2H3,(H,24,25)(H,26,27)
InChIKeyPUJCDOUYJQUIFL-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.43
Rot. Bonds5

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

N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 122421669) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
PubChem CID122421669
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC NameN-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIInChI=1S/C22H18N4O2/c1-3-21(27)26-17-8-15(9-18(11-17)28-2)16-10-19-20(13-25-22(19)24-12-16)14-4-6-23-7-5-14/h3-13H,1H2,2H3,(H,24,25)(H,26,27)
InChIKeyPUJCDOUYJQUIFL-UHFFFAOYSA-N
XLogP4.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.43
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 N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (CID 122421669) is N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1.
What is the InChIKey of N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The InChIKey is PUJCDOUYJQUIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-3-21(27)26-17-8-15(9-18(11-17)28-2)16-10-19-20(13-25-22(19)24-12-16)14-4-6-23-7-5-14/h3-13H,1H2,2H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 370.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).