(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C21H22N4O2 — CID 42636168

IUPAC(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1c[nH]c2ncccc12)NCc1ccccc1N1CCOCC1
InChIInChI=1S/C21H22N4O2/c26-20(8-7-16-14-24-21-18(16)5-3-9-22-21)23-15-17-4-1-2-6-19(17)25-10-12-27-13-11-25/h1-9,14H,10-13,15H2,(H,22,24)(H,23,26)/b8-7+
InChIKeyMSZYGLMWNBGOKZ-BQYQJAHWSA-N
MW362.43 g/mol
LogP2.73
Rot. Bonds5

About (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 42636168) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID42636168
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1c[nH]c2ncccc12)NCc1ccccc1N1CCOCC1
InChIInChI=1S/C21H22N4O2/c26-20(8-7-16-14-24-21-18(16)5-3-9-22-21)23-15-17-4-1-2-6-19(17)25-10-12-27-13-11-25/h1-9,14H,10-13,15H2,(H,22,24)(H,23,26)/b8-7+
InChIKeyMSZYGLMWNBGOKZ-BQYQJAHWSA-N
XLogP2.73
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 42636168) is (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is O=C(/C=C/c1c[nH]c2ncccc12)NCc1ccccc1N1CCOCC1.
What is the InChIKey of (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is MSZYGLMWNBGOKZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20(8-7-16-14-24-21-18(16)5-3-9-22-21)23-15-17-4-1-2-6-19(17)25-10-12-27-13-11-25/h1-9,14H,10-13,15H2,(H,22,24)(H,23,26)/b8-7+.
What are the key properties of (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 42636168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).