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

C12H14BrNO2 — CID 117202166

IUPAC3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CNc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-7(12(15)16)4-8-6-14-11-3-2-9(13)5-10(8)11/h2-3,5,7-8,14H,4,6H2,1H3,(H,15,16)
InChIKeyWMHOGKKSCXRUEP-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.07
Rot. Bonds3

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

3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 117202166) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID117202166
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CNc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-7(12(15)16)4-8-6-14-11-3-2-9(13)5-10(8)11/h2-3,5,7-8,14H,4,6H2,1H3,(H,15,16)
InChIKeyWMHOGKKSCXRUEP-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.07
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-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid (CID 117202166) is 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid is CC(CC1CNc2ccc(Br)cc21)C(=O)O.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is WMHOGKKSCXRUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7(12(15)16)4-8-6-14-11-3-2-9(13)5-10(8)11/h2-3,5,7-8,14H,4,6H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid?
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid has a molecular weight of 284.15 g/mol, XLogP of 3.07, 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-methylpropanoic acid is sourced from PubChem (CID 117202166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).