(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide

C28H22N4O2 — CID 21234574

IUPAC(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1
InChIInChI=1S/C28H22N4O2/c1-2-34-25-13-11-24(12-14-25)31-28(33)22(17-30)15-23-19-32(27-10-6-5-9-26(23)27)18-21-8-4-3-7-20(21)16-29/h3-15,19H,2,18H2,1H3,(H,31,33)/b22-15+
InChIKeyIQPKLJQWXLXOEO-PXLXIMEGSA-N
MW446.51 g/mol
LogP5.51
Rot. Bonds7

About (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 21234574) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID21234574
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1
InChIInChI=1S/C28H22N4O2/c1-2-34-25-13-11-24(12-14-25)31-28(33)22(17-30)15-23-19-32(27-10-6-5-9-26(23)27)18-21-8-4-3-7-20(21)16-29/h3-15,19H,2,18H2,1H3,(H,31,33)/b22-15+
InChIKeyIQPKLJQWXLXOEO-PXLXIMEGSA-N
XLogP5.51
TPSA90.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3385312
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 22300098
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 1355463
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide (CID 21234574) is (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is IQPKLJQWXLXOEO-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H22N4O2/c1-2-34-25-13-11-24(12-14-25)31-28(33)22(17-30)15-23-19-32(27-10-6-5-9-26(23)27)18-21-8-4-3-7-20(21)16-29/h3-15,19H,2,18H2,1H3,(H,31,33)/b22-15+.
What are the key properties of (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21234574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).