2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid

C13H14BrNO2 — CID 82502343

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCc1[nH]c2ccc(Br)cc2c1C(C)(C)C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-7-11(13(2,3)12(16)17)9-6-8(14)4-5-10(9)15-7/h4-6,15H,1-3H3,(H,16,17)
InChIKeyRNAMJZRJFRWHGR-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.60
Rot. Bonds2

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid

2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 82502343) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID82502343
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCc1[nH]c2ccc(Br)cc2c1C(C)(C)C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-7-11(13(2,3)12(16)17)9-6-8(14)4-5-10(9)15-7/h4-6,15H,1-3H3,(H,16,17)
InChIKeyRNAMJZRJFRWHGR-UHFFFAOYSA-N
XLogP3.60
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid (CID 82502343) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid is Cc1[nH]c2ccc(Br)cc2c1C(C)(C)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is RNAMJZRJFRWHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-7-11(13(2,3)12(16)17)9-6-8(14)4-5-10(9)15-7/h4-6,15H,1-3H3,(H,16,17).
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid?
2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 296.16 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82502343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).