(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide

C22H21N3O — CID 8712555

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1
InChIInChI=1S/C22H21N3O/c1-16-8-9-17(2)20(14-16)24-22(26)11-10-18-15-25(13-5-12-23)21-7-4-3-6-19(18)21/h3-4,6-11,14-15H,5,13H2,1-2H3,(H,24,26)/b11-10+
InChIKeyPUSDJXXRRHIZNJ-ZHACJKMWSA-N
MW343.43 g/mol
LogP4.82
Rot. Bonds5

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 8712555) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID8712555
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1
InChIInChI=1S/C22H21N3O/c1-16-8-9-17(2)20(14-16)24-22(26)11-10-18-15-25(13-5-12-23)21-7-4-3-6-19(18)21/h3-4,6-11,14-15H,5,13H2,1-2H3,(H,24,26)/b11-10+
InChIKeyPUSDJXXRRHIZNJ-ZHACJKMWSA-N
XLogP4.82
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
CID 60534687
(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-(4-methoxyphenyl)prop-2-enamide
CID 8760465
N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 55609833
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575266
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 8780624
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-(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)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51146645
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide (CID 8712555) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is PUSDJXXRRHIZNJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-8-9-17(2)20(14-16)24-22(26)11-10-18-15-25(13-5-12-23)21-7-4-3-6-19(18)21/h3-4,6-11,14-15H,5,13H2,1-2H3,(H,24,26)/b11-10+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 343.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 8712555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).