(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide

C23H28N4O2 — CID 33024323

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
SMILESCC(C)C(=O)N1CCC(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C23H28N4O2/c1-17(2)23(29)26-14-10-19(11-15-26)25-22(28)9-8-18-16-27(13-5-12-24)21-7-4-3-6-20(18)21/h3-4,6-9,16-17,19H,5,10-11,13-15H2,1-2H3,(H,25,28)/b9-8+
InChIKeyVJTBSRVVVHKMIQ-CMDGGOBGSA-N
MW392.50 g/mol
LogP3.33
Rot. Bonds6

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide (PubChem CID 33024323) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
PubChem CID33024323
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
SMILESCC(C)C(=O)N1CCC(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C23H28N4O2/c1-17(2)23(29)26-14-10-19(11-15-26)25-22(28)9-8-18-16-27(13-5-12-24)21-7-4-3-6-20(18)21/h3-4,6-9,16-17,19H,5,10-11,13-15H2,1-2H3,(H,25,28)/b9-8+
InChIKeyVJTBSRVVVHKMIQ-CMDGGOBGSA-N
XLogP3.33
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.33
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

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-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
(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-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56521835
(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-(4-methoxyphenyl)prop-2-enamide
CID 8760465
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
(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)-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-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide (CID 33024323) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide is CC(C)C(=O)N1CCC(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)CC1.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is VJTBSRVVVHKMIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-17(2)23(29)26-14-10-19(11-15-26)25-22(28)9-8-18-16-27(13-5-12-24)21-7-4-3-6-20(18)21/h3-4,6-9,16-17,19H,5,10-11,13-15H2,1-2H3,(H,25,28)/b9-8+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 392.50 g/mol, XLogP of 3.33, 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-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 33024323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).