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

C26H28N4O2 — CID 26972976

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C26H28N4O2/c1-28(19-21-7-10-23(11-8-21)29-15-17-32-18-16-29)26(31)12-9-22-20-30(14-4-13-27)25-6-3-2-5-24(22)25/h2-3,5-12,20H,4,14-19H2,1H3/b12-9+
InChIKeyPKWLBHCKIJFPSR-FMIVXFBMSA-N
MW428.54 g/mol
LogP4.06
Rot. Bonds7

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

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 26972976) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
PubChem CID26972976
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
SMILESCN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C26H28N4O2/c1-28(19-21-7-10-23(11-8-21)29-15-17-32-18-16-29)26(31)12-9-22-20-30(14-4-13-27)25-6-3-2-5-24(22)25/h2-3,5-12,20H,4,14-19H2,1H3/b12-9+
InChIKeyPKWLBHCKIJFPSR-FMIVXFBMSA-N
XLogP4.06
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-phenylprop-2-enamide
CID 26972711
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51146645
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 26972999
3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9371799
(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
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide
CID 39736500
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (CID 26972976) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is CN(Cc1ccc(N2CCOCC2)cc1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
The InChIKey is PKWLBHCKIJFPSR-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-28(19-21-7-10-23(11-8-21)29-15-17-32-18-16-29)26(31)12-9-22-20-30(14-4-13-27)25-6-3-2-5-24(22)25/h2-3,5-12,20H,4,14-19H2,1H3/b12-9+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 428.54 g/mol, XLogP of 4.06, 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-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 26972976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).