1-butyl-3,5-diethylindole-7-carboxylic acid

C17H23NO2 — CID 83946172

IUPAC1-butyl-3,5-diethylindole-7-carboxylic acid
SMILESCCCCn1cc(CC)c2cc(CC)cc(C(=O)O)c21
InChIInChI=1S/C17H23NO2/c1-4-7-8-18-11-13(6-3)14-9-12(5-2)10-15(16(14)18)17(19)20/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyCKETYHDVVHBONL-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.26
Rot. Bonds6

About 1-butyl-3,5-diethylindole-7-carboxylic acid

1-butyl-3,5-diethylindole-7-carboxylic acid (PubChem CID 83946172) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-butyl-3,5-diethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-butyl-3,5-diethylindole-7-carboxylic acid
PubChem CID83946172
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-butyl-3,5-diethylindole-7-carboxylic acid
SMILESCCCCn1cc(CC)c2cc(CC)cc(C(=O)O)c21
InChIInChI=1S/C17H23NO2/c1-4-7-8-18-11-13(6-3)14-9-12(5-2)10-15(16(14)18)17(19)20/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyCKETYHDVVHBONL-UHFFFAOYSA-N
XLogP4.26
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,5-triethylindole-7-carboxylic acid
CID 83946119
1,3-diethyl-5-methylindole-7-carboxylic acid
CID 83946021
1-(2-aminoethyl)-5-ethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83946210
5-ethyl-1,3-dimethylindole-7-carboxylic acid
CID 83946143
5-ethyl-3-(1-hydroxyethyl)-1-(2-hydroxyethyl)indole-7-carboxylic acid
CID 83946131
5-ethyl-1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83946165
1-(3-aminopropyl)-3-butyl-5-tert-butylindole-7-carboxylic acid
CID 83945548
3-butyl-1-(3-hydroxypropyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946285
1-butyl-5-ethyl-3-(3-hydroxypropyl)-2-methylindole-7-carboxylic acid
CID 83964551
3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
CID 83945897
3-butyl-5-ethyl-1-(2-hydroxyethyl)-2-methylindole-7-carboxylic acid
CID 83964499
1-(2-aminoethyl)-3-(3-aminopropyl)-5-methylindole-7-carboxylic acid
CID 83946116

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-diethylindole-7-carboxylic acid?
The IUPAC name of 1-butyl-3,5-diethylindole-7-carboxylic acid (CID 83946172) is 1-butyl-3,5-diethylindole-7-carboxylic acid.
What is the SMILES notation for 1-butyl-3,5-diethylindole-7-carboxylic acid?
The canonical SMILES for 1-butyl-3,5-diethylindole-7-carboxylic acid is CCCCn1cc(CC)c2cc(CC)cc(C(=O)O)c21.
What is the InChIKey of 1-butyl-3,5-diethylindole-7-carboxylic acid?
The InChIKey is CKETYHDVVHBONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-7-8-18-11-13(6-3)14-9-12(5-2)10-15(16(14)18)17(19)20/h9-11H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 1-butyl-3,5-diethylindole-7-carboxylic acid?
1-butyl-3,5-diethylindole-7-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-diethylindole-7-carboxylic acid is sourced from PubChem (CID 83946172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).