5-tert-butyl-1,3-dimethylindole-2-carboxylic acid

C15H19NO2 — CID 82497925

IUPAC5-tert-butyl-1,3-dimethylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C)c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C15H19NO2/c1-9-11-8-10(15(2,3)4)6-7-12(11)16(5)13(9)14(17)18/h6-8H,1-5H3,(H,17,18)
InChIKeyYHGZEPHVLGWUGN-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.48
Rot. Bonds1

About 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid

5-tert-butyl-1,3-dimethylindole-2-carboxylic acid (PubChem CID 82497925) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1,3-dimethylindole-2-carboxylic acid
PubChem CID82497925
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name5-tert-butyl-1,3-dimethylindole-2-carboxylic acid
SMILESCc1c(C(=O)O)n(C)c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C15H19NO2/c1-9-11-8-10(15(2,3)4)6-7-12(11)16(5)13(9)14(17)18/h6-8H,1-5H3,(H,17,18)
InChIKeyYHGZEPHVLGWUGN-UHFFFAOYSA-N
XLogP3.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,5-ditert-butyl-1,3-dimethylindole
CID 59882822
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
6-iodo-1,3-dimethyl-4-oxoquinoline-2-carboxylic acid
CID 82252821
1,3-dimethylpyrrolo[3,2-c]pyridine-2-carboxylic acid;hydrochloride
CID 69398558
5-tert-butyl-1,3-dimethylindole
CID 82491537
8-tert-butyl-2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indole-10-carboxylic acid
CID 84643652
(6-tert-butyl-9-methylcarbazol-3-yl)-triphenylsilane
CID 174101281
3-amino-5-bromo-1-methylindole-2-carboxylic acid
CID 83825958
6-tert-butyl-1-methyl-2,3-diphenylquinolin-4-one
CID 166440021
5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene
CID 142136239
1-ethyl-5-hydroxy-3-methylindole-2-carboxylic acid
CID 105473665
1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride
CID 157145690

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid (CID 82497925) is 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid is Cc1c(C(=O)O)n(C)c2ccc(C(C)(C)C)cc12.
What is the InChIKey of 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid?
The InChIKey is YHGZEPHVLGWUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-9-11-8-10(15(2,3)4)6-7-12(11)16(5)13(9)14(17)18/h6-8H,1-5H3,(H,17,18).
What are the key properties of 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid?
5-tert-butyl-1,3-dimethylindole-2-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-dimethylindole-2-carboxylic acid is sourced from PubChem (CID 82497925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).