ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate

C17H18N2O6 — CID 11782936

IUPACethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate
SMILESCCOC(=O)/C(C#N)=C1/c2cc(OC)ccc2N(C(=O)OCC)C1O
InChIInChI=1S/C17H18N2O6/c1-4-24-16(21)12(9-18)14-11-8-10(23-3)6-7-13(11)19(15(14)20)17(22)25-5-2/h6-8,15,20H,4-5H2,1-3H3/b14-12-
InChIKeyIHXKFDBNOVYRDH-OWBHPGMISA-N
MW346.34 g/mol
LogP1.83
Rot. Bonds4

About ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate

ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate (PubChem CID 11782936) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate
PubChem CID11782936
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Nameethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate
SMILESCCOC(=O)/C(C#N)=C1/c2cc(OC)ccc2N(C(=O)OCC)C1O
InChIInChI=1S/C17H18N2O6/c1-4-24-16(21)12(9-18)14-11-8-10(23-3)6-7-13(11)19(15(14)20)17(22)25-5-2/h6-8,15,20H,4-5H2,1-3H3/b14-12-
InChIKeyIHXKFDBNOVYRDH-OWBHPGMISA-N
XLogP1.83
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate?
The IUPAC name of ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate (CID 11782936) is ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate?
The canonical SMILES for ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate is CCOC(=O)/C(C#N)=C1/c2cc(OC)ccc2N(C(=O)OCC)C1O.
What is the InChIKey of ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate?
The InChIKey is IHXKFDBNOVYRDH-OWBHPGMISA-N. The full InChI is InChI=1S/C17H18N2O6/c1-4-24-16(21)12(9-18)14-11-8-10(23-3)6-7-13(11)19(15(14)20)17(22)25-5-2/h6-8,15,20H,4-5H2,1-3H3/b14-12-.
What are the key properties of ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate?
ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-2-hydroxy-5-methoxy-2H-indole-1-carboxylate is sourced from PubChem (CID 11782936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).