(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide

C22H21N3O2 — CID 1355463

IUPAC(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2c(C)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O2/c1-4-27-18-11-9-17(10-12-18)24-22(26)16(14-23)13-20-15(2)25(3)21-8-6-5-7-19(20)21/h5-13H,4H2,1-3H3,(H,24,26)/b16-13+
InChIKeyGTWZKUQCLUGFOB-DTQAZKPQSA-N
MW359.43 g/mol
LogP4.43
Rot. Bonds5

About (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 1355463) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID1355463
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2c(C)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H21N3O2/c1-4-27-18-11-9-17(10-12-18)24-22(26)16(14-23)13-20-15(2)25(3)21-8-6-5-7-19(20)21/h5-13H,4H2,1-3H3,(H,24,26)/b16-13+
InChIKeyGTWZKUQCLUGFOB-DTQAZKPQSA-N
XLogP4.43
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.43
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

(Z)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-naphthalen-2-ylprop-2-enamide
CID 21209389
(E)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234574
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171872
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
CID 957118
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(Z)-2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 126238203
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethoxybenzamide
CID 17246252
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3532533
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
CID 126385982
2-cyano-3-(2-hydroxynaphthalen-1-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1269810

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide (CID 1355463) is (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2c(C)n(C)c3ccccc23)cc1.
What is the InChIKey of (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is GTWZKUQCLUGFOB-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-4-27-18-11-9-17(10-12-18)24-22(26)16(14-23)13-20-15(2)25(3)21-8-6-5-7-19(20)21/h5-13H,4H2,1-3H3,(H,24,26)/b16-13+.
What are the key properties of (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1355463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).