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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Related Compounds

4-Amino-3-methylbenzoic acid
CID 75598
4-Amino-3,5-dimethylbenzoic acid
CID 236021
Xanthomonic acid
CID 132521527
3-(2,3,3-Trimethyl-3H-indol-5-yl)propanoic acid
CID 45497368
2-Amino-5-tert-butylbenzoic acid
CID 13222182
4-(3,3-Dimethyl-5-oxo-cyclohexylideneamino)-benzoic acid
CID 647660
4-[[2,4-Di(propan-2-yl)phenyl]diazenyl]benzoic acid
CID 13655812
3-Octaprenyl-4-aminobenzoic acid
CID 5366088
4-Amino-3-cyclopropylbenzoic acid
CID 22111826
4-(Dimethylaminodiazenyl)-3-octylbenzoic acid
CID 90674878
4-Amino-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 550440
7-Hydroxylbenzastatin B
CID 156582194

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).