(3-fluoro-1H-indol-2-yl) octanoate

C16H20FNO2 — CID 66912382

IUPAC(3-fluoro-1H-indol-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1[nH]c2ccccc2c1F
InChIInChI=1S/C16H20FNO2/c1-2-3-4-5-6-11-14(19)20-16-15(17)12-9-7-8-10-13(12)18-16/h7-10,18H,2-6,11H2,1H3
InChIKeyPJPIUHCZUTYGME-UHFFFAOYSA-N
MW277.34 g/mol
LogP4.57
Rot. Bonds7

About (3-fluoro-1H-indol-2-yl) octanoate

(3-fluoro-1H-indol-2-yl) octanoate (PubChem CID 66912382) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (3-fluoro-1H-indol-2-yl) octanoate.

Molecular Properties

Compound Name(3-fluoro-1H-indol-2-yl) octanoate
PubChem CID66912382
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(3-fluoro-1H-indol-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1[nH]c2ccccc2c1F
InChIInChI=1S/C16H20FNO2/c1-2-3-4-5-6-11-14(19)20-16-15(17)12-9-7-8-10-13(12)18-16/h7-10,18H,2-6,11H2,1H3
InChIKeyPJPIUHCZUTYGME-UHFFFAOYSA-N
XLogP4.57
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-1H-indol-2-yl) octanoate?
The IUPAC name of (3-fluoro-1H-indol-2-yl) octanoate (CID 66912382) is (3-fluoro-1H-indol-2-yl) octanoate.
What is the SMILES notation for (3-fluoro-1H-indol-2-yl) octanoate?
The canonical SMILES for (3-fluoro-1H-indol-2-yl) octanoate is CCCCCCCC(=O)Oc1[nH]c2ccccc2c1F.
What is the InChIKey of (3-fluoro-1H-indol-2-yl) octanoate?
The InChIKey is PJPIUHCZUTYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-2-3-4-5-6-11-14(19)20-16-15(17)12-9-7-8-10-13(12)18-16/h7-10,18H,2-6,11H2,1H3.
What are the key properties of (3-fluoro-1H-indol-2-yl) octanoate?
(3-fluoro-1H-indol-2-yl) octanoate has a molecular weight of 277.34 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-1H-indol-2-yl) octanoate is sourced from PubChem (CID 66912382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).