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

C22H20N4O3 — CID 72944581

IUPAC(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESN#Cc1cc(-c2c[nH]c3ncc(/C=C/C(N)=O)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C22H20N4O3/c23-11-16-10-15(2-3-20(16)29-17-5-7-28-8-6-17)19-13-26-22-18(19)9-14(12-25-22)1-4-21(24)27/h1-4,9-10,12-13,17H,5-8H2,(H2,24,27)(H,25,26)/b4-1+
InChIKeyCMJRRKADXGCDMI-DAFODLJHSA-N
MW388.43 g/mol
LogP3.16
Rot. Bonds5

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

(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (PubChem CID 72944581) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
PubChem CID72944581
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESN#Cc1cc(-c2c[nH]c3ncc(/C=C/C(N)=O)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C22H20N4O3/c23-11-16-10-15(2-3-20(16)29-17-5-7-28-8-6-17)19-13-26-22-18(19)9-14(12-25-22)1-4-21(24)27/h1-4,9-10,12-13,17H,5-8H2,(H2,24,27)(H,25,26)/b4-1+
InChIKeyCMJRRKADXGCDMI-DAFODLJHSA-N
XLogP3.16
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.16
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-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (CID 72944581) is (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is N#Cc1cc(-c2c[nH]c3ncc(/C=C/C(N)=O)cc23)ccc1OC1CCOCC1.
What is the InChIKey of (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The InChIKey is CMJRRKADXGCDMI-DAFODLJHSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-11-16-10-15(2-3-20(16)29-17-5-7-28-8-6-17)19-13-26-22-18(19)9-14(12-25-22)1-4-21(24)27/h1-4,9-10,12-13,17H,5-8H2,(H2,24,27)(H,25,26)/b4-1+.
What are the key properties of (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide has a molecular weight of 388.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is sourced from PubChem (CID 72944581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).