3-(5-chloro-1H-indol-6-yl)propanoic acid

C11H10ClNO2 — CID 96590312

IUPAC3-(5-chloro-1H-indol-6-yl)propanoic acid
SMILESO=C(O)CCc1cc2[nH]ccc2cc1Cl
InChIInChI=1S/C11H10ClNO2/c12-9-5-8-3-4-13-10(8)6-7(9)1-2-11(14)15/h3-6,13H,1-2H2,(H,14,15)
InChIKeyDBYMYTIIJRUDOA-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.84
Rot. Bonds3

About 3-(5-chloro-1H-indol-6-yl)propanoic acid

3-(5-chloro-1H-indol-6-yl)propanoic acid (PubChem CID 96590312) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-6-yl)propanoic acid
PubChem CID96590312
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name3-(5-chloro-1H-indol-6-yl)propanoic acid
SMILESO=C(O)CCc1cc2[nH]ccc2cc1Cl
InChIInChI=1S/C11H10ClNO2/c12-9-5-8-3-4-13-10(8)6-7(9)1-2-11(14)15/h3-6,13H,1-2H2,(H,14,15)
InChIKeyDBYMYTIIJRUDOA-UHFFFAOYSA-N
XLogP2.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-6-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-1H-indol-6-yl)propanoic acid (CID 96590312) is 3-(5-chloro-1H-indol-6-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-6-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-6-yl)propanoic acid is O=C(O)CCc1cc2[nH]ccc2cc1Cl.
What is the InChIKey of 3-(5-chloro-1H-indol-6-yl)propanoic acid?
The InChIKey is DBYMYTIIJRUDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-9-5-8-3-4-13-10(8)6-7(9)1-2-11(14)15/h3-6,13H,1-2H2,(H,14,15).
What are the key properties of 3-(5-chloro-1H-indol-6-yl)propanoic acid?
3-(5-chloro-1H-indol-6-yl)propanoic acid has a molecular weight of 223.66 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-6-yl)propanoic acid is sourced from PubChem (CID 96590312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).