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

C21H26N4O2 — CID 75369288

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCN(CCN1CCOCC1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C21H26N4O2/c1-23(11-12-24-13-15-27-16-14-24)21(26)8-7-18-17-25(10-4-9-22)20-6-3-2-5-19(18)20/h2-3,5-8,17H,4,10-16H2,1H3/b8-7+
InChIKeyKTNZLCZBBBWRIB-BQYQJAHWSA-N
MW366.47 g/mol
LogP2.36
Rot. Bonds7

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

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 75369288) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID75369288
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCN(CCN1CCOCC1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C21H26N4O2/c1-23(11-12-24-13-15-27-16-14-24)21(26)8-7-18-17-25(10-4-9-22)20-6-3-2-5-19(18)20/h2-3,5-8,17H,4,10-16H2,1H3/b8-7+
InChIKeyKTNZLCZBBBWRIB-BQYQJAHWSA-N
XLogP2.36
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
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-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972976
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51146645
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 34577313
3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 103598156
N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 55609833
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712884
(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-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9371799
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 75369288) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide is CN(CCN1CCOCC1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is KTNZLCZBBBWRIB-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-23(11-12-24-13-15-27-16-14-24)21(26)8-7-18-17-25(10-4-9-22)20-6-3-2-5-19(18)20/h2-3,5-8,17H,4,10-16H2,1H3/b8-7+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 366.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 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-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 75369288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).