3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid

C13H16BrNO2 — CID 117198725

IUPAC3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2c(Br)cccc2N1)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2,12(16)17)7-8-6-9-10(14)4-3-5-11(9)15-8/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyAHCINYKZWBZXSX-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.29
Rot. Bonds3

About 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid

3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117198725) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117198725
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1Cc2c(Br)cccc2N1)C(=O)O
InChIInChI=1S/C13H16BrNO2/c1-13(2,12(16)17)7-8-6-9-10(14)4-3-5-11(9)15-8/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyAHCINYKZWBZXSX-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid (CID 117198725) is 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1Cc2c(Br)cccc2N1)C(=O)O.
What is the InChIKey of 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is AHCINYKZWBZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,12(16)17)7-8-6-9-10(14)4-3-5-11(9)15-8/h3-5,8,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,3-dihydro-1H-indol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117198725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).