7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid

C18H26FNO2 — CID 68635121

IUPAC7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid
SMILESCC1N(CCCCCCC(=O)O)c2ccc(F)cc2C1(C)C
InChIInChI=1S/C18H26FNO2/c1-13-18(2,3)15-12-14(19)9-10-16(15)20(13)11-7-5-4-6-8-17(21)22/h9-10,12-13H,4-8,11H2,1-3H3,(H,21,22)
InChIKeyYXLXEHIQRHQMCY-UHFFFAOYSA-N
MW307.41 g/mol
LogP4.35
Rot. Bonds7

About 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid

7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid (PubChem CID 68635121) has the molecular formula C18H26FNO2 and a molecular weight of 307.41 g/mol. Its IUPAC name is 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid
PubChem CID68635121
Molecular FormulaC18H26FNO2
Molecular Weight307.41 g/mol
Exact Mass307.19
IUPAC Name7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid
SMILESCC1N(CCCCCCC(=O)O)c2ccc(F)cc2C1(C)C
InChIInChI=1S/C18H26FNO2/c1-13-18(2,3)15-12-14(19)9-10-16(15)20(13)11-7-5-4-6-8-17(21)22/h9-10,12-13H,4-8,11H2,1-3H3,(H,21,22)
InChIKeyYXLXEHIQRHQMCY-UHFFFAOYSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.35
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-trimethyl-2H-indol-1-yl)heptanoic acid?
The IUPAC name of 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid (CID 68635121) is 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid.
What is the SMILES notation for 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid?
The canonical SMILES for 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid is CC1N(CCCCCCC(=O)O)c2ccc(F)cc2C1(C)C.
What is the InChIKey of 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid?
The InChIKey is YXLXEHIQRHQMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO2/c1-13-18(2,3)15-12-14(19)9-10-16(15)20(13)11-7-5-4-6-8-17(21)22/h9-10,12-13H,4-8,11H2,1-3H3,(H,21,22).
What are the key properties of 7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid?
7-(5-fluoro-2,3,3-trimethyl-2H-indol-1-yl)heptanoic acid has a molecular weight of 307.41 g/mol, XLogP of 4.35, 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-trimethyl-2H-indol-1-yl)heptanoic acid is sourced from PubChem (CID 68635121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).