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

C16H16N2O5 — CID 102400392

IUPACethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2/C(=C(\C#N)C(=O)OC)C1OC
InChIInChI=1S/C16H16N2O5/c1-4-23-16(20)18-12-8-6-5-7-10(12)13(14(18)21-2)11(9-17)15(19)22-3/h5-8,14H,4H2,1-3H3/b13-11-
InChIKeyYXYFBOUOSHZSJX-QBFSEMIESA-N
MW316.31 g/mol
LogP2.09
Rot. Bonds3

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

ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate (PubChem CID 102400392) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate
PubChem CID102400392
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2/C(=C(\C#N)C(=O)OC)C1OC
InChIInChI=1S/C16H16N2O5/c1-4-23-16(20)18-12-8-6-5-7-10(12)13(14(18)21-2)11(9-17)15(19)22-3/h5-8,14H,4H2,1-3H3/b13-11-
InChIKeyYXYFBOUOSHZSJX-QBFSEMIESA-N
XLogP2.09
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate?
The IUPAC name of ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate (CID 102400392) is ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate?
The canonical SMILES for ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate is CCOC(=O)N1c2ccccc2/C(=C(\C#N)C(=O)OC)C1OC.
What is the InChIKey of ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate?
The InChIKey is YXYFBOUOSHZSJX-QBFSEMIESA-N. The full InChI is InChI=1S/C16H16N2O5/c1-4-23-16(20)18-12-8-6-5-7-10(12)13(14(18)21-2)11(9-17)15(19)22-3/h5-8,14H,4H2,1-3H3/b13-11-.
What are the key properties of ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate?
ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-methoxy-2H-indole-1-carboxylate is sourced from PubChem (CID 102400392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).