7-cyano-1-ethyl-3-methylindole-2-carboxylic acid

C13H12N2O2 — CID 105485401

IUPAC7-cyano-1-ethyl-3-methylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(C)c2cccc(C#N)c21
InChIInChI=1S/C13H12N2O2/c1-3-15-11(13(16)17)8(2)10-6-4-5-9(7-14)12(10)15/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyNYUHLEIQDOTVSD-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.54
Rot. Bonds2

About 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid

7-cyano-1-ethyl-3-methylindole-2-carboxylic acid (PubChem CID 105485401) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name7-cyano-1-ethyl-3-methylindole-2-carboxylic acid
PubChem CID105485401
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name7-cyano-1-ethyl-3-methylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(C)c2cccc(C#N)c21
InChIInChI=1S/C13H12N2O2/c1-3-15-11(13(16)17)8(2)10-6-4-5-9(7-14)12(10)15/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyNYUHLEIQDOTVSD-UHFFFAOYSA-N
XLogP2.54
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-1-propylindole-2-carboxylic acid
CID 83969429
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
2-formyl-1,3-dimethylindole-7-carbonitrile
CID 105451423
ethyl 2-(1-ethyl-7-fluoro-3-methylindol-2-yl)-2-oxoacetate
CID 115072826
1-ethyl-5-hydroxy-3-methylindole-2-carboxylic acid
CID 105473665
7-fluoro-1,3-dimethylindole-2-carboxylic acid
CID 82492326
(Z)-3-(2-cyano-9-ethylcarbazol-3-yl)prop-2-enoic acid
CID 175282763
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
CID 155380153
(3-cyano-2-methylphenyl) ethaneperoxoate
CID 87802063
2-(3-cyano-7-ethylindol-1-yl)acetamide
CID 900742

Frequently Asked Questions

What is the IUPAC name of 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid?
The IUPAC name of 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid (CID 105485401) is 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid.
What is the SMILES notation for 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid?
The canonical SMILES for 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid is CCn1c(C(=O)O)c(C)c2cccc(C#N)c21.
What is the InChIKey of 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid?
The InChIKey is NYUHLEIQDOTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-15-11(13(16)17)8(2)10-6-4-5-9(7-14)12(10)15/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid?
7-cyano-1-ethyl-3-methylindole-2-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-1-ethyl-3-methylindole-2-carboxylic acid is sourced from PubChem (CID 105485401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).