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

C23H30N4O — CID 55980147

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)CN1CCCCC1
InChIInChI=1S/C23H30N4O/c1-19(17-26-13-5-2-6-14-26)16-25-23(28)11-10-20-18-27(15-7-12-24)22-9-4-3-8-21(20)22/h3-4,8-11,18-19H,2,5-7,13-17H2,1H3,(H,25,28)/b11-10+
InChIKeyUXFXMKUNNMRELZ-ZHACJKMWSA-N
MW378.52 g/mol
LogP3.81
Rot. Bonds8

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

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide (PubChem CID 55980147) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
PubChem CID55980147
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
SMILESCC(CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)CN1CCCCC1
InChIInChI=1S/C23H30N4O/c1-19(17-26-13-5-2-6-14-26)16-25-23(28)11-10-20-18-27(15-7-12-24)22-9-4-3-8-21(20)22/h3-4,8-11,18-19H,2,5-7,13-17H2,1H3,(H,25,28)/b11-10+
InChIKeyUXFXMKUNNMRELZ-ZHACJKMWSA-N
XLogP3.81
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.81
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-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323
(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-(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
(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-(4-methoxyphenyl)prop-2-enamide
CID 8760465
(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-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
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-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 8780624
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712884
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 86997777

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide (CID 55980147) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide is CC(CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)CN1CCCCC1.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
The InChIKey is UXFXMKUNNMRELZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H30N4O/c1-19(17-26-13-5-2-6-14-26)16-25-23(28)11-10-20-18-27(15-7-12-24)22-9-4-3-8-21(20)22/h3-4,8-11,18-19H,2,5-7,13-17H2,1H3,(H,25,28)/b11-10+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 3.81, 8 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-methyl-3-piperidin-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 55980147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).