2,3,3-trimethylindole-5-carboxylic acid

C12H13NO2 — CID 3019696

IUPAC2,3,3-trimethylindole-5-carboxylic acid
SMILESCC1=Nc2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
InChIKeyQUDAPQXQGBIUAR-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.77
Rot. Bonds1

About 2,3,3-trimethylindole-5-carboxylic acid

2,3,3-trimethylindole-5-carboxylic acid (PubChem CID 3019696) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2,3,3-trimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name2,3,3-trimethylindole-5-carboxylic acid
PubChem CID3019696
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2,3,3-trimethylindole-5-carboxylic acid
SMILESCC1=Nc2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
InChIKeyQUDAPQXQGBIUAR-UHFFFAOYSA-N
XLogP2.77
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylindole-5-carboxylic acid?
The IUPAC name of 2,3,3-trimethylindole-5-carboxylic acid (CID 3019696) is 2,3,3-trimethylindole-5-carboxylic acid.
What is the SMILES notation for 2,3,3-trimethylindole-5-carboxylic acid?
The canonical SMILES for 2,3,3-trimethylindole-5-carboxylic acid is CC1=Nc2ccc(C(=O)O)cc2C1(C)C.
What is the InChIKey of 2,3,3-trimethylindole-5-carboxylic acid?
The InChIKey is QUDAPQXQGBIUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15).
What are the key properties of 2,3,3-trimethylindole-5-carboxylic acid?
2,3,3-trimethylindole-5-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylindole-5-carboxylic acid is sourced from PubChem (CID 3019696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).