1-tert-butylindole-4-carboxylic acid

C13H15NO2 — CID 68840218

IUPAC1-tert-butylindole-4-carboxylic acid
SMILESCC(C)(C)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15NO2/c1-13(2,3)14-8-7-9-10(12(15)16)5-4-6-11(9)14/h4-8H,1-3H3,(H,15,16)
InChIKeyUOPJJIGFMPHNBU-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.09
Rot. Bonds1

About 1-tert-butylindole-4-carboxylic acid

1-tert-butylindole-4-carboxylic acid (PubChem CID 68840218) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-tert-butylindole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylindole-4-carboxylic acid
PubChem CID68840218
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-tert-butylindole-4-carboxylic acid
SMILESCC(C)(C)n1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H15NO2/c1-13(2,3)14-8-7-9-10(12(15)16)5-4-6-11(9)14/h4-8H,1-3H3,(H,15,16)
InChIKeyUOPJJIGFMPHNBU-UHFFFAOYSA-N
XLogP3.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylindol-4-ol
CID 135393981
1-aminoindole-4-carboxylic acid
CID 141215789
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
(1-tert-butylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 158055671
1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
CID 121494134
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-(1-cyanopropyl)indole-4-carboxylic acid
CID 115003069
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylindole-4-carboxylic acid?
The IUPAC name of 1-tert-butylindole-4-carboxylic acid (CID 68840218) is 1-tert-butylindole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butylindole-4-carboxylic acid?
The canonical SMILES for 1-tert-butylindole-4-carboxylic acid is CC(C)(C)n1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-tert-butylindole-4-carboxylic acid?
The InChIKey is UOPJJIGFMPHNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)14-8-7-9-10(12(15)16)5-4-6-11(9)14/h4-8H,1-3H3,(H,15,16).
What are the key properties of 1-tert-butylindole-4-carboxylic acid?
1-tert-butylindole-4-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylindole-4-carboxylic acid is sourced from PubChem (CID 68840218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).