1-ethyl-3,6-dimethylindole-7-carboxylic acid

C13H15NO2 — CID 83946322

IUPAC1-ethyl-3,6-dimethylindole-7-carboxylic acid
SMILESCCn1cc(C)c2ccc(C)c(C(=O)O)c21
InChIInChI=1S/C13H15NO2/c1-4-14-7-9(3)10-6-5-8(2)11(12(10)14)13(15)16/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyFTXVJNSWHGHFNY-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.98
Rot. Bonds2

About 1-ethyl-3,6-dimethylindole-7-carboxylic acid

1-ethyl-3,6-dimethylindole-7-carboxylic acid (PubChem CID 83946322) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-ethyl-3,6-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3,6-dimethylindole-7-carboxylic acid
PubChem CID83946322
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-ethyl-3,6-dimethylindole-7-carboxylic acid
SMILESCCn1cc(C)c2ccc(C)c(C(=O)O)c21
InChIInChI=1S/C13H15NO2/c1-4-14-7-9(3)10-6-5-8(2)11(12(10)14)13(15)16/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyFTXVJNSWHGHFNY-UHFFFAOYSA-N
XLogP2.98
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946318
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407
3-(2-aminoethyl)-1-ethyl-6-methylindole-7-carboxylic acid
CID 83946328
1,3-dibutyl-6-methylindole-7-carboxylic acid
CID 83946379
1-ethyl-3-formyl-2,6-dimethylindole-7-carboxylic acid
CID 83947324
1-(2-aminoethyl)-3-(1-hydroxyethyl)-6-methylindole-7-carboxylic acid
CID 83946424
2-chloro-1-ethyl-6,7-dimethylindole-3-carboxylic acid
CID 82268967
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
CID 83964747
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
3-(3-aminopropyl)-1-(3-hydroxypropyl)-6-methylindole-7-carboxylic acid
CID 83946411
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,6-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-ethyl-3,6-dimethylindole-7-carboxylic acid (CID 83946322) is 1-ethyl-3,6-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-ethyl-3,6-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-ethyl-3,6-dimethylindole-7-carboxylic acid is CCn1cc(C)c2ccc(C)c(C(=O)O)c21.
What is the InChIKey of 1-ethyl-3,6-dimethylindole-7-carboxylic acid?
The InChIKey is FTXVJNSWHGHFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-14-7-9(3)10-6-5-8(2)11(12(10)14)13(15)16/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 1-ethyl-3,6-dimethylindole-7-carboxylic acid?
1-ethyl-3,6-dimethylindole-7-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,6-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83946322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).