1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone

C19H18ClNO2 — CID 2200459

IUPAC1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C19H18ClNO2/c1-14(22)16-13-21(18-9-4-2-7-15(16)18)11-6-12-23-19-10-5-3-8-17(19)20/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyHTIHHHWYWFYQHZ-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.97
Rot. Bonds6

About 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone

1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone (PubChem CID 2200459) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone
PubChem CID2200459
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C19H18ClNO2/c1-14(22)16-13-21(18-9-4-2-7-15(16)18)11-6-12-23-19-10-5-3-8-17(19)20/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyHTIHHHWYWFYQHZ-UHFFFAOYSA-N
XLogP4.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone (CID 2200459) is 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCOc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone?
The InChIKey is HTIHHHWYWFYQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-14(22)16-13-21(18-9-4-2-7-15(16)18)11-6-12-23-19-10-5-3-8-17(19)20/h2-5,7-10,13H,6,11-12H2,1H3.
What are the key properties of 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone?
1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone has a molecular weight of 327.81 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]ethanone is sourced from PubChem (CID 2200459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).