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

C27H21Cl2N3O — CID 21234654

IUPAC(E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c1
InChIInChI=1S/C27H21Cl2N3O/c1-18-5-4-6-22(13-18)31-27(33)20(15-30)10-11-21-17-32(26-8-3-2-7-23(21)26)16-19-9-12-24(28)25(29)14-19/h2-10,12-14,17H,11,16H2,1H3,(H,31,33)/b20-10+
InChIKeySWJWNRJXOHREJG-KEBDBYFISA-N
MW474.39 g/mol
LogP6.94
Rot. Bonds6

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

(E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide (PubChem CID 21234654) has the molecular formula C27H21Cl2N3O and a molecular weight of 474.39 g/mol. Its IUPAC name is (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide
PubChem CID21234654
Molecular FormulaC27H21Cl2N3O
Molecular Weight474.39 g/mol
Exact Mass473.11
IUPAC Name(E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c1
InChIInChI=1S/C27H21Cl2N3O/c1-18-5-4-6-22(13-18)31-27(33)20(15-30)10-11-21-17-32(26-8-3-2-7-23(21)26)16-19-9-12-24(28)25(29)14-19/h2-10,12-14,17H,11,16H2,1H3,(H,31,33)/b20-10+
InChIKeySWJWNRJXOHREJG-KEBDBYFISA-N
XLogP6.94
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 56.94
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'}

Analyze (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2722355
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)acetamide
CID 41108967
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide?
The IUPAC name of (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide (CID 21234654) is (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide?
The canonical SMILES for (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c1.
What is the InChIKey of (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide?
The InChIKey is SWJWNRJXOHREJG-KEBDBYFISA-N. The full InChI is InChI=1S/C27H21Cl2N3O/c1-18-5-4-6-22(13-18)31-27(33)20(15-30)10-11-21-17-32(26-8-3-2-7-23(21)26)16-19-9-12-24(28)25(29)14-19/h2-10,12-14,17H,11,16H2,1H3,(H,31,33)/b20-10+.
What are the key properties of (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide?
(E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide has a molecular weight of 474.39 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-4-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(3-methylphenyl)but-2-enamide is sourced from PubChem (CID 21234654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).