3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid

C13H16BrNO2 — CID 117198727

IUPAC3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid
SMILESCC(CC1Cc2c(Br)cccc2N1C)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-8(13(16)17)6-9-7-10-11(14)4-3-5-12(10)15(9)2/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyZZYBSBROMQICJY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.92
Rot. Bonds3

About 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid

3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid (PubChem CID 117198727) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid
PubChem CID117198727
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid
SMILESCC(CC1Cc2c(Br)cccc2N1C)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-8(13(16)17)6-9-7-10-11(14)4-3-5-12(10)15(9)2/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyZZYBSBROMQICJY-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)propan-2-ol
CID 117198613
3-(4-methoxy-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid
CID 117199116
3-(7-fluoro-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid
CID 83870304
1-(4-chloro-1-methyl-2,3-dihydroindol-2-yl)propan-2-amine
CID 117198684
2-methyl-3-(1-propyl-2,3-dihydroindol-2-yl)propanoic acid
CID 115106336
3-(4-bromo-1-ethyl-2,3-dihydroindol-2-yl)propanoic acid
CID 117198876
1-(4-fluoro-1-methyl-2,3-dihydroindol-2-yl)propan-2-ol
CID 117198605
1-(4-bromo-1-propan-2-yl-2,3-dihydroindol-2-yl)-2-methylpropan-2-ol
CID 117198770
3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
CID 117200016
2-(4-bromo-1-propan-2-yl-2,3-dihydroindol-2-yl)ethanamine
CID 117198825
4-bromo-1-hydroxy-2,3-dihydroindole-2-carboxylic acid
CID 174655136
3-(4-hydroxy-1-propan-2-yl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200542

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid (CID 117198727) is 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid is CC(CC1Cc2c(Br)cccc2N1C)C(=O)O.
What is the InChIKey of 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid?
The InChIKey is ZZYBSBROMQICJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(13(16)17)6-9-7-10-11(14)4-3-5-12(10)15(9)2/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid?
3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid has a molecular weight of 298.18 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methyl-2,3-dihydroindol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117198727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).