(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide

C22H28N4O2 — CID 51146645

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
SMILESCC(C)(CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)N1CCOCC1
InChIInChI=1S/C22H28N4O2/c1-22(2,26-12-14-28-15-13-26)17-24-21(27)9-8-18-16-25(11-5-10-23)20-7-4-3-6-19(18)20/h3-4,6-9,16H,5,11-15,17H2,1-2H3,(H,24,27)/b9-8+
InChIKeyYURCFXDEYLPHGL-CMDGGOBGSA-N
MW380.49 g/mol
LogP2.80
Rot. Bonds7

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 51146645) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID51146645
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
SMILESCC(C)(CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)N1CCOCC1
InChIInChI=1S/C22H28N4O2/c1-22(2,26-12-14-28-15-13-26)17-24-21(27)9-8-18-16-25(11-5-10-23)20-7-4-3-6-19(18)20/h3-4,6-9,16H,5,11-15,17H2,1-2H3,(H,24,27)/b9-8+
InChIKeyYURCFXDEYLPHGL-CMDGGOBGSA-N
XLogP2.80
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288
(E)-3-(2-fluorophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 46798514
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972976
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 41267097
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 24587192
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide
CID 55971582

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide (CID 51146645) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide is CC(C)(CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)N1CCOCC1.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is YURCFXDEYLPHGL-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-22(2,26-12-14-28-15-13-26)17-24-21(27)9-8-18-16-25(11-5-10-23)20-7-4-3-6-19(18)20/h3-4,6-9,16H,5,11-15,17H2,1-2H3,(H,24,27)/b9-8+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 51146645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).