N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide

C24H24N4O2 — CID 55609833

IUPACN-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1
InChIInChI=1S/C24H24N4O2/c1-17(2)24(30)27-20-8-5-7-19(15-20)26-23(29)12-11-18-16-28(14-6-13-25)22-10-4-3-9-21(18)22/h3-5,7-12,15-17H,6,14H2,1-2H3,(H,26,29)(H,27,30)/b12-11+
InChIKeyDRDWJTWJTXGNOV-VAWYXSNFSA-N
MW400.48 g/mol
LogP4.80
Rot. Bonds7

About N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide

N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide (PubChem CID 55609833) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
PubChem CID55609833
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC NameN-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1
InChIInChI=1S/C24H24N4O2/c1-17(2)24(30)27-20-8-5-7-19(15-20)26-23(29)12-11-18-16-28(14-6-13-25)22-10-4-3-9-21(18)22/h3-5,7-12,15-17H,6,14H2,1-2H3,(H,26,29)(H,27,30)/b12-11+
InChIKeyDRDWJTWJTXGNOV-VAWYXSNFSA-N
XLogP4.80
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)prop-2-enamide
CID 8760465
[(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-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
(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-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 55804363
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323
methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
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-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]prop-2-enamide
CID 55979622
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 41267097

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide (CID 55609833) is N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)c1.
What is the InChIKey of N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is DRDWJTWJTXGNOV-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17(2)24(30)27-20-8-5-7-19(15-20)26-23(29)12-11-18-16-28(14-6-13-25)22-10-4-3-9-21(18)22/h3-5,7-12,15-17H,6,14H2,1-2H3,(H,26,29)(H,27,30)/b12-11+.
What are the key properties of N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 400.48 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 55609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).