3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid

C13H14BrNO2 — CID 117121644

IUPAC3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2cc(Br)ccc2n1C)C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-8(13(16)17)5-11-7-9-6-10(14)3-4-12(9)15(11)2/h3-4,6-8H,5H2,1-2H3,(H,16,17)
InChIKeyLRHQYNBMVRUHQC-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.20
Rot. Bonds3

About 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid

3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid (PubChem CID 117121644) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
PubChem CID117121644
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2cc(Br)ccc2n1C)C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-8(13(16)17)5-11-7-9-6-10(14)3-4-12(9)15(11)2/h3-4,6-8H,5H2,1-2H3,(H,16,17)
InChIKeyLRHQYNBMVRUHQC-UHFFFAOYSA-N
XLogP3.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-fluoro-1-methylindol-2-yl)-2-methylpropanoic acid
CID 83859983
3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117195254
3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
CID 117196879
1-(6-bromo-1-methylindol-2-yl)propan-2-ol
CID 84712067
2-(5-bromo-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115072027
3-(1,7-dimethylindol-2-yl)-2-methylpropanoic acid
CID 83859980
2-amino-3-(1,5-dimethylindol-2-yl)propanoic acid
CID 82663207
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-(7-bromoquinolin-2-yl)-2-methylpropanoic acid
CID 82251244
2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
2-(6-bromo-1-methylindol-2-yl)propanoic acid
CID 117122840

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid (CID 117121644) is 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid is CC(Cc1cc2cc(Br)ccc2n1C)C(=O)O.
What is the InChIKey of 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
The InChIKey is LRHQYNBMVRUHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-8(13(16)17)5-11-7-9-6-10(14)3-4-12(9)15(11)2/h3-4,6-8H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid has a molecular weight of 296.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117121644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).