1-(2-octylindol-1-yl)ethanone

C18H25NO — CID 16726259

IUPAC1-(2-octylindol-1-yl)ethanone
SMILESCCCCCCCCc1cc2ccccc2n1C(C)=O
InChIInChI=1S/C18H25NO/c1-3-4-5-6-7-8-12-17-14-16-11-9-10-13-18(16)19(17)15(2)20/h9-11,13-14H,3-8,12H2,1-2H3
InChIKeyOYFKMXZEWWRCRD-UHFFFAOYSA-N
MW271.40 g/mol
LogP5.20
Rot. Bonds7

About 1-(2-octylindol-1-yl)ethanone

1-(2-octylindol-1-yl)ethanone (PubChem CID 16726259) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-(2-octylindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-octylindol-1-yl)ethanone
PubChem CID16726259
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-(2-octylindol-1-yl)ethanone
SMILESCCCCCCCCc1cc2ccccc2n1C(C)=O
InChIInChI=1S/C18H25NO/c1-3-4-5-6-7-8-12-17-14-16-11-9-10-13-18(16)19(17)15(2)20/h9-11,13-14H,3-8,12H2,1-2H3
InChIKeyOYFKMXZEWWRCRD-UHFFFAOYSA-N
XLogP5.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-octylindol-1-yl)ethanone?
The IUPAC name of 1-(2-octylindol-1-yl)ethanone (CID 16726259) is 1-(2-octylindol-1-yl)ethanone.
What is the SMILES notation for 1-(2-octylindol-1-yl)ethanone?
The canonical SMILES for 1-(2-octylindol-1-yl)ethanone is CCCCCCCCc1cc2ccccc2n1C(C)=O.
What is the InChIKey of 1-(2-octylindol-1-yl)ethanone?
The InChIKey is OYFKMXZEWWRCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-4-5-6-7-8-12-17-14-16-11-9-10-13-18(16)19(17)15(2)20/h9-11,13-14H,3-8,12H2,1-2H3.
What are the key properties of 1-(2-octylindol-1-yl)ethanone?
1-(2-octylindol-1-yl)ethanone has a molecular weight of 271.40 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octylindol-1-yl)ethanone is sourced from PubChem (CID 16726259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).