(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide

C27H21Cl2N3O — CID 2722355

IUPAC(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c(C)c1
InChIInChI=1S/C27H21Cl2N3O/c1-17-7-10-25(18(2)11-17)31-27(33)20(14-30)13-21-16-32(26-6-4-3-5-22(21)26)15-19-8-9-23(28)24(29)12-19/h3-13,16H,15H2,1-2H3,(H,31,33)/b20-13+
InChIKeyQLMLXHITTQHDAP-DEDYPNTBSA-N
MW474.39 g/mol
LogP7.16
Rot. Bonds5

About (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 2722355) has the molecular formula C27H21Cl2N3O and a molecular weight of 474.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID2722355
Molecular FormulaC27H21Cl2N3O
Molecular Weight474.39 g/mol
Exact Mass473.11
IUPAC Name(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c(C)c1
InChIInChI=1S/C27H21Cl2N3O/c1-17-7-10-25(18(2)11-17)31-27(33)20(14-30)13-21-16-32(26-6-4-3-5-22(21)26)15-19-8-9-23(28)24(29)12-19/h3-13,16H,15H2,1-2H3,(H,31,33)/b20-13+
InChIKeyQLMLXHITTQHDAP-DEDYPNTBSA-N
XLogP7.16
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 57.16
H-Bond Donors ≤ 51
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

(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910780
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide
CID 21234654
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918207

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide (CID 2722355) is (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is QLMLXHITTQHDAP-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H21Cl2N3O/c1-17-7-10-25(18(2)11-17)31-27(33)20(14-30)13-21-16-32(26-6-4-3-5-22(21)26)15-19-8-9-23(28)24(29)12-19/h3-13,16H,15H2,1-2H3,(H,31,33)/b20-13+.
What are the key properties of (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 474.39 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2722355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).