3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide

C21H18ClN3O — CID 1285831

IUPAC3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(C#N)=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H18ClN3O/c1-24(2)21(26)16(12-23)11-17-14-25(20-6-4-3-5-19(17)20)13-15-7-9-18(22)10-8-15/h3-11,14H,13H2,1-2H3
InChIKeyFCRDCPIIQFZQBV-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.34
Rot. Bonds4

About 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide

3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide (PubChem CID 1285831) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
PubChem CID1285831
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(C#N)=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H18ClN3O/c1-24(2)21(26)16(12-23)11-17-14-25(20-6-4-3-5-19(17)20)13-15-7-9-18(22)10-8-15/h3-11,14H,13H2,1-2H3
InChIKeyFCRDCPIIQFZQBV-UHFFFAOYSA-N
XLogP4.34
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126234641
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382435
(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 51064390
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide (CID 1285831) is 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide is CN(C)C(=O)C(C#N)=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide?
The InChIKey is FCRDCPIIQFZQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-24(2)21(26)16(12-23)11-17-14-25(20-6-4-3-5-19(17)20)13-15-7-9-18(22)10-8-15/h3-11,14H,13H2,1-2H3.
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide?
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide has a molecular weight of 363.85 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 1285831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).