3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid

C13H13Cl2NO2 — CID 103427720

IUPAC3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C13H13Cl2NO2/c1-7(13(17)18)8(2)16-4-3-10-11(15)5-9(14)6-12(10)16/h3-8H,1-2H3,(H,17,18)
InChIKeyOSRRFCNOOPZLBZ-UHFFFAOYSA-N
MW286.16 g/mol
LogP4.23
Rot. Bonds3

About 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid

3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid (PubChem CID 103427720) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid
PubChem CID103427720
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1ccc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C13H13Cl2NO2/c1-7(13(17)18)8(2)16-4-3-10-11(15)5-9(14)6-12(10)16/h3-8H,1-2H3,(H,17,18)
InChIKeyOSRRFCNOOPZLBZ-UHFFFAOYSA-N
XLogP4.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid (CID 103427720) is 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)n1ccc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid?
The InChIKey is OSRRFCNOOPZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-7(13(17)18)8(2)16-4-3-10-11(15)5-9(14)6-12(10)16/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid?
3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid has a molecular weight of 286.16 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloroindol-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103427720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).