3-(5,6-dichloro-1H-indol-2-yl)propanoic acid

C11H9Cl2NO2 — CID 54360036

IUPAC3-(5,6-dichloro-1H-indol-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C11H9Cl2NO2/c12-8-4-6-3-7(1-2-11(15)16)14-10(6)5-9(8)13/h3-5,14H,1-2H2,(H,15,16)
InChIKeyULWLZMHGXHWRRA-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.49
Rot. Bonds3

About 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid

3-(5,6-dichloro-1H-indol-2-yl)propanoic acid (PubChem CID 54360036) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-dichloro-1H-indol-2-yl)propanoic acid
PubChem CID54360036
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Name3-(5,6-dichloro-1H-indol-2-yl)propanoic acid
SMILESO=C(O)CCc1cc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C11H9Cl2NO2/c12-8-4-6-3-7(1-2-11(15)16)14-10(6)5-9(8)13/h3-5,14H,1-2H2,(H,15,16)
InChIKeyULWLZMHGXHWRRA-UHFFFAOYSA-N
XLogP3.49
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid?
The IUPAC name of 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid (CID 54360036) is 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid?
The canonical SMILES for 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid is O=C(O)CCc1cc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid?
The InChIKey is ULWLZMHGXHWRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c12-8-4-6-3-7(1-2-11(15)16)14-10(6)5-9(8)13/h3-5,14H,1-2H2,(H,15,16).
What are the key properties of 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid?
3-(5,6-dichloro-1H-indol-2-yl)propanoic acid has a molecular weight of 258.10 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 54360036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).