4-octan-2-yl-1H-indole

C16H23N — CID 130223302

IUPAC4-octan-2-yl-1H-indole
SMILESCCCCCCC(C)c1cccc2[nH]ccc12
InChIInChI=1S/C16H23N/c1-3-4-5-6-8-13(2)14-9-7-10-16-15(14)11-12-17-16/h7,9-13,17H,3-6,8H2,1-2H3
InChIKeyJHZYFLKTSILPQK-UHFFFAOYSA-N
MW229.37 g/mol
LogP5.24
Rot. Bonds6

About 4-octan-2-yl-1H-indole

4-octan-2-yl-1H-indole (PubChem CID 130223302) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 4-octan-2-yl-1H-indole.

Molecular Properties

Compound Name4-octan-2-yl-1H-indole
PubChem CID130223302
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name4-octan-2-yl-1H-indole
SMILESCCCCCCC(C)c1cccc2[nH]ccc12
InChIInChI=1S/C16H23N/c1-3-4-5-6-8-13(2)14-9-7-10-16-15(14)11-12-17-16/h7,9-13,17H,3-6,8H2,1-2H3
InChIKeyJHZYFLKTSILPQK-UHFFFAOYSA-N
XLogP5.24
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500229.37
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(1R,2S)-1-amino-1-(1H-indol-4-yl)pentan-2-ol;hydrochloride
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2-ethyl-1-(1H-indol-4-yl)butan-1-ol
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(1R)-1-(1H-indol-4-yl)pentane-1,5-diamine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-octan-2-yl-1H-indole?
The IUPAC name of 4-octan-2-yl-1H-indole (CID 130223302) is 4-octan-2-yl-1H-indole.
What is the SMILES notation for 4-octan-2-yl-1H-indole?
The canonical SMILES for 4-octan-2-yl-1H-indole is CCCCCCC(C)c1cccc2[nH]ccc12.
What is the InChIKey of 4-octan-2-yl-1H-indole?
The InChIKey is JHZYFLKTSILPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-3-4-5-6-8-13(2)14-9-7-10-16-15(14)11-12-17-16/h7,9-13,17H,3-6,8H2,1-2H3.
What are the key properties of 4-octan-2-yl-1H-indole?
4-octan-2-yl-1H-indole has a molecular weight of 229.37 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octan-2-yl-1H-indole is sourced from PubChem (CID 130223302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).