(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide

C21H15ClN4O — CID 126382305

IUPAC(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cn(CC#N)c2ccccc12
InChIInChI=1S/C21H15ClN4O/c1-14-6-7-17(22)11-19(14)25-21(27)15(12-24)10-16-13-26(9-8-23)20-5-3-2-4-18(16)20/h2-7,10-11,13H,9H2,1H3,(H,25,27)/b15-10-
InChIKeyJEZOSMBFXJCWRB-GDNBJRDFSA-N
MW374.83 g/mol
LogP4.67
Rot. Bonds4

About (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide (PubChem CID 126382305) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
PubChem CID126382305
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cn(CC#N)c2ccccc12
InChIInChI=1S/C21H15ClN4O/c1-14-6-7-17(22)11-19(14)25-21(27)15(12-24)10-16-13-26(9-8-23)20-5-3-2-4-18(16)20/h2-7,10-11,13H,9H2,1H3,(H,25,27)/b15-10-
InChIKeyJEZOSMBFXJCWRB-GDNBJRDFSA-N
XLogP4.67
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
(E)-N-(4-chlorophenyl)-2-cyano-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 1070409
2-[3-[2-cyano-3-(5-methoxy-2-methylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273619
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
(E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 17268641
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 3670215
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251981
2-[3-[(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273344
(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2722355
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
3-[1-(2-amino-2-oxoethyl)indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4679744

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide (CID 126382305) is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cn(CC#N)c2ccccc12.
What is the InChIKey of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide?
The InChIKey is JEZOSMBFXJCWRB-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H15ClN4O/c1-14-6-7-17(22)11-19(14)25-21(27)15(12-24)10-16-13-26(9-8-23)20-5-3-2-4-18(16)20/h2-7,10-11,13H,9H2,1H3,(H,25,27)/b15-10-.
What are the key properties of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide?
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide has a molecular weight of 374.83 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 126382305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).