2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone

C22H25NO2 — CID 11493740

IUPAC2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
SMILESCCCCCn1cc(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-3-4-7-13-23-16-20(19-11-5-6-12-21(19)23)22(24)15-17-9-8-10-18(14-17)25-2/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3
InChIKeyXZVYWLVYUAQEIM-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.27
Rot. Bonds8

About 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone

2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone (PubChem CID 11493740) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
PubChem CID11493740
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
SMILESCCCCCn1cc(C(=O)Cc2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-3-4-7-13-23-16-20(19-11-5-6-12-21(19)23)22(24)15-17-9-8-10-18(14-17)25-2/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3
InChIKeyXZVYWLVYUAQEIM-UHFFFAOYSA-N
XLogP5.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
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 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone (CID 11493740) is 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone is CCCCCn1cc(C(=O)Cc2cccc(OC)c2)c2ccccc21.
What is the InChIKey of 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone?
The InChIKey is XZVYWLVYUAQEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-4-7-13-23-16-20(19-11-5-6-12-21(19)23)22(24)15-17-9-8-10-18(14-17)25-2/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone?
2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone has a molecular weight of 335.45 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone is sourced from PubChem (CID 11493740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).