ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate

C15H13Cl2N3O2 — CID 73265342

IUPACethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(C(C#N)=CN)c2ccc(Cl)c(Cl)c2n1C
InChIInChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3
InChIKeyCXJCGSPAPOTTSF-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.48
Rot. Bonds3

About ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate

ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate (PubChem CID 73265342) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate
PubChem CID73265342
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Nameethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1c(C(C#N)=CN)c2ccc(Cl)c(Cl)c2n1C
InChIInChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3
InChIKeyCXJCGSPAPOTTSF-UHFFFAOYSA-N
XLogP3.48
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate (CID 73265342) is ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate is CCOC(=O)c1c(C(C#N)=CN)c2ccc(Cl)c(Cl)c2n1C.
What is the InChIKey of ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate?
The InChIKey is CXJCGSPAPOTTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3.
What are the key properties of ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate?
ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate has a molecular weight of 338.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-1-cyanoethenyl)-6,7-dichloro-1-methylindole-2-carboxylate is sourced from PubChem (CID 73265342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).