3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid

C13H16BrNO2 — CID 117202167

IUPAC3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CNc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2,12(16)17)6-8-7-15-11-4-3-9(14)5-10(8)11/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyHPROZQHHDRGOJK-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.46
Rot. Bonds3

About 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid

3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 117202167) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
PubChem CID117202167
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CNc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2,12(16)17)6-8-7-15-11-4-3-9(14)5-10(8)11/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyHPROZQHHDRGOJK-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid (CID 117202167) is 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1CNc2ccc(Br)cc21)C(=O)O.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is HPROZQHHDRGOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,12(16)17)6-8-7-15-11-4-3-9(14)5-10(8)11/h3-5,8,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117202167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).