6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid

C17H19F4NO2 — CID 59422476

IUPAC6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1=Nc2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C17H19F4NO2/c1-10-16(2,7-5-3-4-6-14(23)24)15-12(17(19,20)21)8-11(18)9-13(15)22-10/h8-9H,3-7H2,1-2H3,(H,23,24)
InChIKeyBXKWTEOVPHQRGL-UHFFFAOYSA-N
MW345.34 g/mol
LogP5.24
Rot. Bonds6

About 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid

6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid (PubChem CID 59422476) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
PubChem CID59422476
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Name6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1=Nc2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C17H19F4NO2/c1-10-16(2,7-5-3-4-6-14(23)24)15-12(17(19,20)21)8-11(18)9-13(15)22-10/h8-9H,3-7H2,1-2H3,(H,23,24)
InChIKeyBXKWTEOVPHQRGL-UHFFFAOYSA-N
XLogP5.24
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.34
LogP ≤ 55.24
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 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The IUPAC name of 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid (CID 59422476) is 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid is CC1=Nc2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
The InChIKey is BXKWTEOVPHQRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO2/c1-10-16(2,7-5-3-4-6-14(23)24)15-12(17(19,20)21)8-11(18)9-13(15)22-10/h8-9H,3-7H2,1-2H3,(H,23,24).
What are the key properties of 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid?
6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid has a molecular weight of 345.34 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 59422476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).