ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate

C15H11N3O2 — CID 10587751

IUPACethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C=C(C#N)C#N
InChIInChI=1S/C15H11N3O2/c1-2-20-15(19)14-12(7-10(8-16)9-17)11-5-3-4-6-13(11)18-14/h3-7,18H,2H2,1H3
InChIKeyLCIVLXIUBWYGJL-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.78
Rot. Bonds3

About ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate

ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate (PubChem CID 10587751) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
PubChem CID10587751
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Nameethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1C=C(C#N)C#N
InChIInChI=1S/C15H11N3O2/c1-2-20-15(19)14-12(7-10(8-16)9-17)11-5-3-4-6-13(11)18-14/h3-7,18H,2H2,1H3
InChIKeyLCIVLXIUBWYGJL-UHFFFAOYSA-N
XLogP2.78
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1,2-dihydroxyethyl)-1H-indole-2-carboxylate
CID 100944788
ethyl 3-propan-2-yloxy-1H-indole-2-carboxylate
CID 67372347
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
ethyl 3-(1-ethoxyethylideneamino)-1H-indole-2-carboxylate
CID 11065638
(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid
CID 22407041
2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
CID 56970145
ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate
CID 878842
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate (CID 10587751) is ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1C=C(C#N)C#N.
What is the InChIKey of ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate?
The InChIKey is LCIVLXIUBWYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c1-2-20-15(19)14-12(7-10(8-16)9-17)11-5-3-4-6-13(11)18-14/h3-7,18H,2H2,1H3.
What are the key properties of ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate?
ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dicyanoethenyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 10587751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).