(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide

C21H19N3OS — CID 78768114

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccccc1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C21H19N3OS/c1-26-20-10-5-3-8-18(20)23-21(25)12-11-16-15-24(14-6-13-22)19-9-4-2-7-17(16)19/h2-5,7-12,15H,6,14H2,1H3,(H,23,25)/b12-11+
InChIKeyHRTHIVKPYCHFLS-VAWYXSNFSA-N
MW361.47 g/mol
LogP4.93
Rot. Bonds6

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

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide (PubChem CID 78768114) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
PubChem CID78768114
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccccc1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C21H19N3OS/c1-26-20-10-5-3-8-18(20)23-21(25)12-11-16-15-24(14-6-13-22)19-9-4-2-7-17(16)19/h2-5,7-12,15H,6,14H2,1H3,(H,23,25)/b12-11+
InChIKeyHRTHIVKPYCHFLS-VAWYXSNFSA-N
XLogP4.93
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
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-(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
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575266
(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-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 8780624
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
CID 60534687
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712884

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide (CID 78768114) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide is CSc1ccccc1NC(=O)/C=C/c1cn(CCC#N)c2ccccc12.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is HRTHIVKPYCHFLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-26-20-10-5-3-8-18(20)23-21(25)12-11-16-15-24(14-6-13-22)19-9-4-2-7-17(16)19/h2-5,7-12,15H,6,14H2,1H3,(H,23,25)/b12-11+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 361.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 78768114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).