1,3-diethyl-5-methylindole-7-carboxylic acid

C14H17NO2 — CID 83946021

IUPAC1,3-diethyl-5-methylindole-7-carboxylic acid
SMILESCCc1cn(CC)c2c(C(=O)O)cc(C)cc12
InChIInChI=1S/C14H17NO2/c1-4-10-8-15(5-2)13-11(10)6-9(3)7-12(13)14(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyCLKWRDHLMNRUSL-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.23
Rot. Bonds3

About 1,3-diethyl-5-methylindole-7-carboxylic acid

1,3-diethyl-5-methylindole-7-carboxylic acid (PubChem CID 83946021) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1,3-diethyl-5-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name1,3-diethyl-5-methylindole-7-carboxylic acid
PubChem CID83946021
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1,3-diethyl-5-methylindole-7-carboxylic acid
SMILESCCc1cn(CC)c2c(C(=O)O)cc(C)cc12
InChIInChI=1S/C14H17NO2/c1-4-10-8-15(5-2)13-11(10)6-9(3)7-12(13)14(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyCLKWRDHLMNRUSL-UHFFFAOYSA-N
XLogP3.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,5-triethylindole-7-carboxylic acid
CID 83946119
3-(3-aminopropyl)-1-ethyl-5-methylindole-7-carboxylic acid
CID 83946029
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116
1-butyl-3,5-diethylindole-7-carboxylic acid
CID 83946172
3-formyl-5-methyl-1-propylindole-7-carboxylic acid
CID 83947946
1,3-diethyl-6-methylindole-5-carboxylic acid
CID 83963376
3-(3-aminopropyl)-1-(2-hydroxyethyl)-5-methylindole-7-carboxylic acid
CID 83946040
1-ethyl-5-methylindole-7-carboxylic acid
CID 83946023
3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83946225
1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
CID 117182666
1-ethyl-3-formyl-2,5-dimethylindole-7-carboxylic acid
CID 83947250
1-ethyl-3-(1-hydroxyethyl)-2,5-dimethylindole-7-carboxylic acid
CID 83964382

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-methylindole-7-carboxylic acid?
The IUPAC name of 1,3-diethyl-5-methylindole-7-carboxylic acid (CID 83946021) is 1,3-diethyl-5-methylindole-7-carboxylic acid.
What is the SMILES notation for 1,3-diethyl-5-methylindole-7-carboxylic acid?
The canonical SMILES for 1,3-diethyl-5-methylindole-7-carboxylic acid is CCc1cn(CC)c2c(C(=O)O)cc(C)cc12.
What is the InChIKey of 1,3-diethyl-5-methylindole-7-carboxylic acid?
The InChIKey is CLKWRDHLMNRUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-10-8-15(5-2)13-11(10)6-9(3)7-12(13)14(16)17/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 1,3-diethyl-5-methylindole-7-carboxylic acid?
1,3-diethyl-5-methylindole-7-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-methylindole-7-carboxylic acid is sourced from PubChem (CID 83946021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).