3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid

C13H14BrNO2 — CID 117196879

IUPAC3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2cccc(Br)c2n1C)C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-8(13(16)17)6-10-7-9-4-3-5-11(14)12(9)15(10)2/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyNDAIKVVMYHADOG-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.20
Rot. Bonds3

About 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid

3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid (PubChem CID 117196879) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
PubChem CID117196879
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2cccc(Br)c2n1C)C(=O)O
InChIInChI=1S/C13H14BrNO2/c1-8(13(16)17)6-10-7-9-4-3-5-11(14)12(9)15(10)2/h3-5,7-8H,6H2,1-2H3,(H,16,17)
InChIKeyNDAIKVVMYHADOG-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-(1,7-dimethylindol-2-yl)-2-methylpropanoic acid
CID 83859980
3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
CID 117121644
N-[(7-bromo-1-methylindol-2-yl)methyl]hydroxylamine
CID 82665313
3-(1-ethyl-7-methylindol-2-yl)-2-methylpropanoic acid
CID 117196710
3-(1-ethyl-7-fluoroindol-2-yl)-2-methylpropanoic acid
CID 117196993
3-(5-fluoro-1-methylindol-2-yl)-2-methylpropanoic acid
CID 83859983
2-amino-1-(7-bromo-1-methylindol-2-yl)ethanone
CID 82379701
3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183
3-(8-bromo-1-methyl-2-oxoquinolin-3-yl)-2,2-dimethylpropanoic acid
CID 84646654
2-(7-ethyl-1-methylindol-2-yl)acetic acid
CID 83859943
1-[1-methyl-7-(trifluoromethyl)indol-2-yl]propan-2-ol
CID 117196538
3-(1-ethylindol-7-yl)-2-methylpropanoic acid
CID 115106604

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid (CID 117196879) is 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid is CC(Cc1cc2cccc(Br)c2n1C)C(=O)O.
What is the InChIKey of 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
The InChIKey is NDAIKVVMYHADOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-8(13(16)17)6-10-7-9-4-3-5-11(14)12(9)15(10)2/h3-5,7-8H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid?
3-(7-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-(7-bromo-1-methylindol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117196879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).