3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid

C15H19NO2 — CID 117365316

IUPAC3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid
SMILESCc1[nH]c2cc(CC(C)(C)C(=O)O)ccc2c1C
InChIInChI=1S/C15H19NO2/c1-9-10(2)16-13-7-11(5-6-12(9)13)8-15(3,4)14(17)18/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyGACRPZFRFNZFOM-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.44
Rot. Bonds3

About 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid

3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid (PubChem CID 117365316) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid
PubChem CID117365316
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid
SMILESCc1[nH]c2cc(CC(C)(C)C(=O)O)ccc2c1C
InChIInChI=1S/C15H19NO2/c1-9-10(2)16-13-7-11(5-6-12(9)13)8-15(3,4)14(17)18/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeyGACRPZFRFNZFOM-UHFFFAOYSA-N
XLogP3.44
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid (CID 117365316) is 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid is Cc1[nH]c2cc(CC(C)(C)C(=O)O)ccc2c1C.
What is the InChIKey of 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid?
The InChIKey is GACRPZFRFNZFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-9-10(2)16-13-7-11(5-6-12(9)13)8-15(3,4)14(17)18/h5-7,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid?
3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117365316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).