[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

C23H21N3O3 — CID 7712884

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cn(CCC#N)c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C23H21N3O3/c1-17(23(28)25-19-8-3-2-4-9-19)29-22(27)13-12-18-16-26(15-7-14-24)21-11-6-5-10-20(18)21/h2-6,8-13,16-17H,7,15H2,1H3,(H,25,28)/b13-12+/t17-/m1/s1
InChIKeyFEPTWKKPFMIQPD-GZKZCVOOSA-N
MW387.44 g/mol
LogP4.14
Rot. Bonds7

About [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate

[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (PubChem CID 7712884) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
PubChem CID7712884
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cn(CCC#N)c2ccccc12)C(=O)Nc1ccccc1
InChIInChI=1S/C23H21N3O3/c1-17(23(28)25-19-8-3-2-4-9-19)29-22(27)13-12-18-16-26(15-7-14-24)21-11-6-5-10-20(18)21/h2-6,8-13,16-17H,7,15H2,1H3,(H,25,28)/b13-12+/t17-/m1/s1
InChIKeyFEPTWKKPFMIQPD-GZKZCVOOSA-N
XLogP4.14
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-methylsulfanylphenyl)prop-2-enamide
CID 78768114
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
(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-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575266
methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712947
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
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-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 8780624
3-(5-phenyltetrazol-2-yl)propyl (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 86902684

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate (CID 7712884) is [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cn(CCC#N)c2ccccc12)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
The InChIKey is FEPTWKKPFMIQPD-GZKZCVOOSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-17(23(28)25-19-8-3-2-4-9-19)29-22(27)13-12-18-16-26(15-7-14-24)21-11-6-5-10-20(18)21/h2-6,8-13,16-17H,7,15H2,1H3,(H,25,28)/b13-12+/t17-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate?
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate has a molecular weight of 387.44 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate is sourced from PubChem (CID 7712884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).