ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate

C13H12N2O3 — CID 165348341

IUPACethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C#N)cc(OC)c2[nH]1
InChIInChI=1S/C13H12N2O3/c1-3-18-13(16)10-6-9-4-8(7-14)5-11(17-2)12(9)15-10/h4-6,15H,3H2,1-2H3
InChIKeyKJFGCNBLZBECEQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.22
Rot. Bonds3

About ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate

ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate (PubChem CID 165348341) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate
PubChem CID165348341
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C#N)cc(OC)c2[nH]1
InChIInChI=1S/C13H12N2O3/c1-3-18-13(16)10-6-9-4-8(7-14)5-11(17-2)12(9)15-10/h4-6,15H,3H2,1-2H3
InChIKeyKJFGCNBLZBECEQ-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-7-methoxy-1H-indole-2-carboxylate
CID 15231750
ethyl 4-cyano-6-oxo-1H-pyridine-2-carboxylate
CID 131028797
ethyl 6-chloro-7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 164549234
ethyl 7-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 19042831
ethyl 5-[(4-cyanophenyl)methoxy]-6-methoxy-1H-indole-2-carboxylate
CID 18185208
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 5-iodo-6-methoxy-1H-indole-2-carboxylate
CID 118029444
ethyl 7-fluoro-5-methoxy-1H-indole-2-carboxylate
CID 168946890
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate (CID 165348341) is ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(C#N)cc(OC)c2[nH]1.
What is the InChIKey of ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate?
The InChIKey is KJFGCNBLZBECEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-3-18-13(16)10-6-9-4-8(7-14)5-11(17-2)12(9)15-10/h4-6,15H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate?
ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-7-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 165348341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).