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

C12H14BrNO2 — CID 117200016

IUPAC3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CNc2cccc(Br)c21)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-7(12(15)16)5-8-6-14-10-4-2-3-9(13)11(8)10/h2-4,7-8,14H,5-6H2,1H3,(H,15,16)
InChIKeyKYJGLDGMHKWTDS-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.07
Rot. Bonds3

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

3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid (PubChem CID 117200016) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
PubChem CID117200016
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CNc2cccc(Br)c21)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-7(12(15)16)5-8-6-14-10-4-2-3-9(13)11(8)10/h2-4,7-8,14H,5-6H2,1H3,(H,15,16)
InChIKeyKYJGLDGMHKWTDS-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-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid (CID 117200016) is 3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid is CC(CC1CNc2cccc(Br)c21)C(=O)O.
What is the InChIKey of 3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid?
The InChIKey is KYJGLDGMHKWTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7(12(15)16)5-8-6-14-10-4-2-3-9(13)11(8)10/h2-4,7-8,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid?
3-(4-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-(4-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117200016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).