3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide

C22H20FN3O — CID 78768902

IUPAC3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccccc1F)C(=O)C=Cc1cn(CCC#N)c2ccccc12
InChIInChI=1S/C22H20FN3O/c1-25(15-18-7-2-4-9-20(18)23)22(27)12-11-17-16-26(14-6-13-24)21-10-5-3-8-19(17)21/h2-5,7-12,16H,6,14-15H2,1H3
InChIKeyUDPVQSFDKIVHKO-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.37
Rot. Bonds6

About 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide

3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide (PubChem CID 78768902) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
PubChem CID78768902
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccccc1F)C(=O)C=Cc1cn(CCC#N)c2ccccc12
InChIInChI=1S/C22H20FN3O/c1-25(15-18-7-2-4-9-20(18)23)22(27)12-11-17-16-26(14-6-13-24)21-10-5-3-8-19(17)21/h2-5,7-12,16H,6,14-15H2,1H3
InChIKeyUDPVQSFDKIVHKO-UHFFFAOYSA-N
XLogP4.37
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclopropyl-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 34577313
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288
(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-cyclopropyl-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 103598156
(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
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
(Z)-3-[1-(2-cyanoethyl)indol-3-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 137309635
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 86997777
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[2-(2-cyano-3-fluoroanilino)ethyl]prop-2-enamide
CID 55971582
(E)-N-[(5-chlorothiophen-2-yl)methyl]-3-[1-(2-cyanoethyl)indol-3-yl]-N-prop-2-enylprop-2-enamide
CID 39736500

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide (CID 78768902) is 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide is CN(Cc1ccccc1F)C(=O)C=Cc1cn(CCC#N)c2ccccc12.
What is the InChIKey of 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is UDPVQSFDKIVHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-25(15-18-7-2-4-9-20(18)23)22(27)12-11-17-16-26(14-6-13-24)21-10-5-3-8-19(17)21/h2-5,7-12,16H,6,14-15H2,1H3.
What are the key properties of 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide?
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 361.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 78768902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).