(1-propanoylindol-6-yl) 2-chloroacetate

C13H12ClNO3 — CID 86002827

IUPAC(1-propanoylindol-6-yl) 2-chloroacetate
SMILESCCC(=O)n1ccc2ccc(OC(=O)CCl)cc21
InChIInChI=1S/C13H12ClNO3/c1-2-12(16)15-6-5-9-3-4-10(7-11(9)15)18-13(17)8-14/h3-7H,2,8H2,1H3
InChIKeyZUCYKWSPCODKBZ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.84
Rot. Bonds3

About (1-propanoylindol-6-yl) 2-chloroacetate

(1-propanoylindol-6-yl) 2-chloroacetate (PubChem CID 86002827) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (1-propanoylindol-6-yl) 2-chloroacetate.

Molecular Properties

Compound Name(1-propanoylindol-6-yl) 2-chloroacetate
PubChem CID86002827
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(1-propanoylindol-6-yl) 2-chloroacetate
SMILESCCC(=O)n1ccc2ccc(OC(=O)CCl)cc21
InChIInChI=1S/C13H12ClNO3/c1-2-12(16)15-6-5-9-3-4-10(7-11(9)15)18-13(17)8-14/h3-7H,2,8H2,1H3
InChIKeyZUCYKWSPCODKBZ-UHFFFAOYSA-N
XLogP2.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propanoylindol-6-yl) 2-chloroacetate?
The IUPAC name of (1-propanoylindol-6-yl) 2-chloroacetate (CID 86002827) is (1-propanoylindol-6-yl) 2-chloroacetate.
What is the SMILES notation for (1-propanoylindol-6-yl) 2-chloroacetate?
The canonical SMILES for (1-propanoylindol-6-yl) 2-chloroacetate is CCC(=O)n1ccc2ccc(OC(=O)CCl)cc21.
What is the InChIKey of (1-propanoylindol-6-yl) 2-chloroacetate?
The InChIKey is ZUCYKWSPCODKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-12(16)15-6-5-9-3-4-10(7-11(9)15)18-13(17)8-14/h3-7H,2,8H2,1H3.
What are the key properties of (1-propanoylindol-6-yl) 2-chloroacetate?
(1-propanoylindol-6-yl) 2-chloroacetate has a molecular weight of 265.70 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propanoylindol-6-yl) 2-chloroacetate is sourced from PubChem (CID 86002827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).