3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid

C12H12BrNO2 — CID 28806785

IUPAC3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc(Br)ccc2c1CCC(=O)O
InChIInChI=1S/C12H12BrNO2/c1-7-9(4-5-12(15)16)10-3-2-8(13)6-11(10)14-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyZGPMSUVMOVVTJE-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.26
Rot. Bonds3

About 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid

3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 28806785) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID28806785
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2cc(Br)ccc2c1CCC(=O)O
InChIInChI=1S/C12H12BrNO2/c1-7-9(4-5-12(15)16)10-3-2-8(13)6-11(10)14-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKeyZGPMSUVMOVVTJE-UHFFFAOYSA-N
XLogP3.26
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid (CID 28806785) is 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2cc(Br)ccc2c1CCC(=O)O.
What is the InChIKey of 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is ZGPMSUVMOVVTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-7-9(4-5-12(15)16)10-3-2-8(13)6-11(10)14-7/h2-3,6,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid?
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 282.14 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 28806785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).