3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid

C13H14BrNO2 — CID 82502352

IUPAC3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid
SMILESCc1c(C)n(CCC(=O)O)c2c(Br)cccc12
InChIInChI=1S/C13H14BrNO2/c1-8-9(2)15(7-6-12(16)17)13-10(8)4-3-5-11(13)14/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyZVXIQTPGEWSBRP-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.50
Rot. Bonds3

About 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid

3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid (PubChem CID 82502352) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid
PubChem CID82502352
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid
SMILESCc1c(C)n(CCC(=O)O)c2c(Br)cccc12
InChIInChI=1S/C13H14BrNO2/c1-8-9(2)15(7-6-12(16)17)13-10(8)4-3-5-11(13)14/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyZVXIQTPGEWSBRP-UHFFFAOYSA-N
XLogP3.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid (CID 82502352) is 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid is Cc1c(C)n(CCC(=O)O)c2c(Br)cccc12.
What is the InChIKey of 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid?
The InChIKey is ZVXIQTPGEWSBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-8-9(2)15(7-6-12(16)17)13-10(8)4-3-5-11(13)14/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid?
3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid has a molecular weight of 296.16 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2,3-dimethylindol-1-yl)propanoic acid is sourced from PubChem (CID 82502352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).