2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid

C12H12BrNO3 — CID 115073021

IUPAC2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid
SMILESCc1c(C(O)C(=O)O)c2ccc(Br)cc2n1C
InChIInChI=1S/C12H12BrNO3/c1-6-10(11(15)12(16)17)8-4-3-7(13)5-9(8)14(6)2/h3-5,11,15H,1-2H3,(H,16,17)
InChIKeySJHXWWFBZZOPGP-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.37
Rot. Bonds2

About 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid

2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid (PubChem CID 115073021) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid
PubChem CID115073021
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid
SMILESCc1c(C(O)C(=O)O)c2ccc(Br)cc2n1C
InChIInChI=1S/C12H12BrNO3/c1-6-10(11(15)12(16)17)8-4-3-7(13)5-9(8)14(6)2/h3-5,11,15H,1-2H3,(H,16,17)
InChIKeySJHXWWFBZZOPGP-UHFFFAOYSA-N
XLogP2.37
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-2-methyl-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073019
2-(5-bromo-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115072027
2,7-dibromo-9-methylcarbazole
CID 11851387
2-(5-fluoro-2-methyl-1-propan-2-ylindol-3-yl)-2-hydroxyacetic acid
CID 115072997
6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
CID 84646920
2-(5-bromo-1,2-dimethylindol-3-yl)acetamide
CID 82502196
2-(6-bromo-1-methylindol-2-yl)propanoic acid
CID 117122840
2-(4-bromo-1-methylindol-2-yl)-2-hydroxyacetic acid
CID 115071837
2-amino-1-(1,2,6-trimethylindol-3-yl)ethanol
CID 82493660
2-(1,2-dimethylindol-3-yl)-2-(methylamino)acetic acid
CID 82475185
1-(2,7-dibromocarbazol-9-yl)ethanone
CID 58556563
2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 84647002

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid (CID 115073021) is 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid is Cc1c(C(O)C(=O)O)c2ccc(Br)cc2n1C.
What is the InChIKey of 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid?
The InChIKey is SJHXWWFBZZOPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-6-10(11(15)12(16)17)8-4-3-7(13)5-9(8)14(6)2/h3-5,11,15H,1-2H3,(H,16,17).
What are the key properties of 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid?
2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid has a molecular weight of 298.14 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 115073021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).