2-(1H-indol-4-yl)-2-methylpropanoic acid

C12H13NO2 — CID 117119069

IUPAC2-(1H-indol-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc2[nH]ccc12
InChIInChI=1S/C12H13NO2/c1-12(2,11(14)15)9-4-3-5-10-8(9)6-7-13-10/h3-7,13H,1-2H3,(H,14,15)
InChIKeyCLBKRKMYLVGCEJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.53
Rot. Bonds2

About 2-(1H-indol-4-yl)-2-methylpropanoic acid

2-(1H-indol-4-yl)-2-methylpropanoic acid (PubChem CID 117119069) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(1H-indol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1H-indol-4-yl)-2-methylpropanoic acid
PubChem CID117119069
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(1H-indol-4-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc2[nH]ccc12
InChIInChI=1S/C12H13NO2/c1-12(2,11(14)15)9-4-3-5-10-8(9)6-7-13-10/h3-7,13H,1-2H3,(H,14,15)
InChIKeyCLBKRKMYLVGCEJ-UHFFFAOYSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1,1-difluoroethyl)-1H-indole
CID 145206515
N-(1H-indol-4-yl)-2-methyl-2-phenylpropanamide
CID 110473243
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
tert-butyl 1H-indole-4-carboxylate
CID 11206721
N-(1H-indol-4-yl)-2,2-dimethylpropanamide
CID 110730904
1H-indol-4-ol
CID 102220556
2-(1H-indole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467273
1-(2-fluorophenyl)-2-(1H-indol-4-yl)propan-2-ol
CID 114832763
3-(4-methoxy-1H-indol-5-yl)-3-methylbutanoic acid
CID 117370365
2-methyl-2-(2-methyl-1-benzofuran-4-yl)propanoic acid
CID 117204322
1H-indole-4-carboxylate
CID 6951562
1H-indole-4-carbonyl bromide
CID 175285982

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(1H-indol-4-yl)-2-methylpropanoic acid (CID 117119069) is 2-(1H-indol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1H-indol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(1H-indol-4-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc2[nH]ccc12.
What is the InChIKey of 2-(1H-indol-4-yl)-2-methylpropanoic acid?
The InChIKey is CLBKRKMYLVGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,11(14)15)9-4-3-5-10-8(9)6-7-13-10/h3-7,13H,1-2H3,(H,14,15).
What are the key properties of 2-(1H-indol-4-yl)-2-methylpropanoic acid?
2-(1H-indol-4-yl)-2-methylpropanoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117119069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).