7-tert-butyl-1-methylindole-5-carboxylic acid

C14H17NO2 — CID 83945585

IUPAC7-tert-butyl-1-methylindole-5-carboxylic acid
SMILESCn1ccc2cc(C(=O)O)cc(C(C)(C)C)c21
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-8-10(13(16)17)7-9-5-6-15(4)12(9)11/h5-8H,1-4H3,(H,16,17)
InChIKeyQJRAAKQJCWCHCH-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.17
Rot. Bonds1

About 7-tert-butyl-1-methylindole-5-carboxylic acid

7-tert-butyl-1-methylindole-5-carboxylic acid (PubChem CID 83945585) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 7-tert-butyl-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-1-methylindole-5-carboxylic acid
PubChem CID83945585
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name7-tert-butyl-1-methylindole-5-carboxylic acid
SMILESCn1ccc2cc(C(=O)O)cc(C(C)(C)C)c21
InChIInChI=1S/C14H17NO2/c1-14(2,3)11-8-10(13(16)17)7-9-5-6-15(4)12(9)11/h5-8H,1-4H3,(H,16,17)
InChIKeyQJRAAKQJCWCHCH-UHFFFAOYSA-N
XLogP3.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminoethyl)-7-tert-butylindole-5-carboxylic acid
CID 83945646
7-tert-butyl-1-ethyl-2-methylindole-5-carboxylic acid
CID 83963777
CID 101190839
CID 101190839
1,5-dimethylindole-7-carboxylic acid
CID 83946044
4-tert-butylnaphthalene-2,6-dicarboxylic acid
CID 23139718
5-amino-1-methylindole-7-carboxylic acid
CID 83483770
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
1-(2-hydroxyethyl)-7-methylindole-5-carboxylic acid
CID 83945940
1-methyl-2-oxo-8-(trifluoromethyl)quinoline-6-carboxylic acid
CID 82213142
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
7-tert-butyl-1,3-di(propan-2-yl)indole-5-carboxylic acid
CID 83945610
methyl 7-amino-1-methylindole-5-carboxylate
CID 118394722

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-methylindole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-1-methylindole-5-carboxylic acid (CID 83945585) is 7-tert-butyl-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-1-methylindole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-1-methylindole-5-carboxylic acid is Cn1ccc2cc(C(=O)O)cc(C(C)(C)C)c21.
What is the InChIKey of 7-tert-butyl-1-methylindole-5-carboxylic acid?
The InChIKey is QJRAAKQJCWCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)11-8-10(13(16)17)7-9-5-6-15(4)12(9)11/h5-8H,1-4H3,(H,16,17).
What are the key properties of 7-tert-butyl-1-methylindole-5-carboxylic acid?
7-tert-butyl-1-methylindole-5-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 83945585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).