7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid

C18H24FNO2 — CID 68724184

IUPAC7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid
SMILESCC1=Nc2ccc(F)c(CCCCCCC(=O)O)c2C1(C)C
InChIInChI=1S/C18H24FNO2/c1-12-18(2,3)17-13(14(19)10-11-15(17)20-12)8-6-4-5-7-9-16(21)22/h10-11H,4-9H2,1-3H3,(H,21,22)
InChIKeyLHDURXPDVNAINS-UHFFFAOYSA-N
MW305.39 g/mol
LogP4.79
Rot. Bonds7

About 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid

7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid (PubChem CID 68724184) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid.

Molecular Properties

Compound Name7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid
PubChem CID68724184
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid
SMILESCC1=Nc2ccc(F)c(CCCCCCC(=O)O)c2C1(C)C
InChIInChI=1S/C18H24FNO2/c1-12-18(2,3)17-13(14(19)10-11-15(17)20-12)8-6-4-5-7-9-16(21)22/h10-11H,4-9H2,1-3H3,(H,21,22)
InChIKeyLHDURXPDVNAINS-UHFFFAOYSA-N
XLogP4.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid?
The IUPAC name of 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid (CID 68724184) is 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid.
What is the SMILES notation for 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid?
The canonical SMILES for 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid is CC1=Nc2ccc(F)c(CCCCCCC(=O)O)c2C1(C)C.
What is the InChIKey of 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid?
The InChIKey is LHDURXPDVNAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-12-18(2,3)17-13(14(19)10-11-15(17)20-12)8-6-4-5-7-9-16(21)22/h10-11H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid?
7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid has a molecular weight of 305.39 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-2,3,3-trimethylindol-4-yl)heptanoic acid is sourced from PubChem (CID 68724184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).