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

C20H20ClNO2 — CID 21380832

IUPAC1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C20H20ClNO2/c1-14-20(15(2)23)16-8-3-5-10-18(16)22(14)12-7-13-24-19-11-6-4-9-17(19)21/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyQENQVXPFWVNONU-UHFFFAOYSA-N
MW341.84 g/mol
LogP5.27
Rot. Bonds6

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

1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone (PubChem CID 21380832) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
PubChem CID21380832
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(CCCOc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C20H20ClNO2/c1-14-20(15(2)23)16-8-3-5-10-18(16)22(14)12-7-13-24-19-11-6-4-9-17(19)21/h3-6,8-11H,7,12-13H2,1-2H3
InChIKeyQENQVXPFWVNONU-UHFFFAOYSA-N
XLogP5.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.27
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]-2-methylindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone (CID 21380832) is 1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone is CC(=O)c1c(C)n(CCCOc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone?
The InChIKey is QENQVXPFWVNONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-14-20(15(2)23)16-8-3-5-10-18(16)22(14)12-7-13-24-19-11-6-4-9-17(19)21/h3-6,8-11H,7,12-13H2,1-2H3.
What are the key properties of 1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone?
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone has a molecular weight of 341.84 g/mol, XLogP of 5.27, 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]-2-methylindol-3-yl]ethanone is sourced from PubChem (CID 21380832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).