7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid

C15H19NO2 — CID 83964152

IUPAC7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C(C)(C)C)cc(C(=O)O)cc2c1C
InChIInChI=1S/C15H19NO2/c1-8-9(2)16-13-11(8)6-10(14(17)18)7-12(13)15(3,4)5/h6-7,16H,1-5H3,(H,17,18)
InChIKeyCSGUZAZVFYLTPW-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.78
Rot. Bonds1

About 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid

7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid (PubChem CID 83964152) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid
PubChem CID83964152
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid
SMILESCc1[nH]c2c(C(C)(C)C)cc(C(=O)O)cc2c1C
InChIInChI=1S/C15H19NO2/c1-8-9(2)16-13-11(8)6-10(14(17)18)7-12(13)15(3,4)5/h6-7,16H,1-5H3,(H,17,18)
InChIKeyCSGUZAZVFYLTPW-UHFFFAOYSA-N
XLogP3.78
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 101190839
CID 101190839
4-tert-butylnaphthalene-2,6-dicarboxylic acid
CID 23139718
2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117341642
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
3,5-ditert-butyl-4-propan-2-yloxybenzoic acid
CID 82552893
3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid
CID 83964611
1-(3,5-ditert-butyl-4-methylphenyl)ethanone
CID 71103075
2-(2,3-dimethyl-1H-indol-7-yl)propan-2-ol
CID 117291884
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3-(1-hydroxyethyl)-2-methyl-7-propan-2-yl-1H-indole-5-carboxylic acid
CID 83964423
7-tert-butyl-1-ethyl-3-methylindole-5-carboxylic acid
CID 83945566
3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
CID 158134680

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid?
The IUPAC name of 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid (CID 83964152) is 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid is Cc1[nH]c2c(C(C)(C)C)cc(C(=O)O)cc2c1C.
What is the InChIKey of 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid?
The InChIKey is CSGUZAZVFYLTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-8-9(2)16-13-11(8)6-10(14(17)18)7-12(13)15(3,4)5/h6-7,16H,1-5H3,(H,17,18).
What are the key properties of 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid?
7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,3-dimethyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 83964152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).