3-cyano-1-ethylindole-6-carboxylic acid

C12H10N2O2 — CID 59425917

IUPAC3-cyano-1-ethylindole-6-carboxylic acid
SMILESCCn1cc(C#N)c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H10N2O2/c1-2-14-7-9(6-13)10-4-3-8(12(15)16)5-11(10)14/h3-5,7H,2H2,1H3,(H,15,16)
InChIKeyTZCJLRGDPIEJIU-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.23
Rot. Bonds2

About 3-cyano-1-ethylindole-6-carboxylic acid

3-cyano-1-ethylindole-6-carboxylic acid (PubChem CID 59425917) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-cyano-1-ethylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-ethylindole-6-carboxylic acid
PubChem CID59425917
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-cyano-1-ethylindole-6-carboxylic acid
SMILESCCn1cc(C#N)c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H10N2O2/c1-2-14-7-9(6-13)10-4-3-8(12(15)16)5-11(10)14/h3-5,7H,2H2,1H3,(H,15,16)
InChIKeyTZCJLRGDPIEJIU-UHFFFAOYSA-N
XLogP2.23
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
CID 69201408
6-(difluoromethoxy)-1-ethylindole-3-carbonitrile
CID 11557722
1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117179185
1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117179186
6-(2,3-dihydropyrrol-1-yl)-1-ethylindole-3-carbonitrile
CID 143184572
1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
CID 117179171
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
6-(2-azabicyclo[3.1.0]hex-3-en-2-yl)-1-ethylindole-3-carbonitrile
CID 143184999
1-ethyl-3-(methylsulfanylmethyl)indole-5-carboxylic acid
CID 117175786
6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carbonitrile
CID 11499585
1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
CID 83946650
1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
CID 97032665

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-ethylindole-6-carboxylic acid?
The IUPAC name of 3-cyano-1-ethylindole-6-carboxylic acid (CID 59425917) is 3-cyano-1-ethylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyano-1-ethylindole-6-carboxylic acid?
The canonical SMILES for 3-cyano-1-ethylindole-6-carboxylic acid is CCn1cc(C#N)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyano-1-ethylindole-6-carboxylic acid?
The InChIKey is TZCJLRGDPIEJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-2-14-7-9(6-13)10-4-3-8(12(15)16)5-11(10)14/h3-5,7H,2H2,1H3,(H,15,16).
What are the key properties of 3-cyano-1-ethylindole-6-carboxylic acid?
3-cyano-1-ethylindole-6-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-ethylindole-6-carboxylic acid is sourced from PubChem (CID 59425917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).