6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid

C16H17F4NO2 — CID 11999389

IUPAC6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid
SMILESCC1=Nc2c(F)c(F)c(F)c(F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C16H17F4NO2/c1-8-16(2,7-5-3-4-6-9(22)23)10-11(17)12(18)13(19)14(20)15(10)21-8/h3-7H2,1-2H3,(H,22,23)
InChIKeyFGCXDMYLQQYQBH-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.64
Rot. Bonds6

About 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid

6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid (PubChem CID 11999389) has the molecular formula C16H17F4NO2 and a molecular weight of 331.31 g/mol. Its IUPAC name is 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid
PubChem CID11999389
Molecular FormulaC16H17F4NO2
Molecular Weight331.31 g/mol
Exact Mass331.12
IUPAC Name6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid
SMILESCC1=Nc2c(F)c(F)c(F)c(F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C16H17F4NO2/c1-8-16(2,7-5-3-4-6-9(22)23)10-11(17)12(18)13(19)14(20)15(10)21-8/h3-7H2,1-2H3,(H,22,23)
InChIKeyFGCXDMYLQQYQBH-UHFFFAOYSA-N
XLogP4.64
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid?
The IUPAC name of 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid (CID 11999389) is 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid.
What is the SMILES notation for 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid?
The canonical SMILES for 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid is CC1=Nc2c(F)c(F)c(F)c(F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid?
The InChIKey is FGCXDMYLQQYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO2/c1-8-16(2,7-5-3-4-6-9(22)23)10-11(17)12(18)13(19)14(20)15(10)21-8/h3-7H2,1-2H3,(H,22,23).
What are the key properties of 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid?
6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid has a molecular weight of 331.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,6,7-tetrafluoro-2,3-dimethylindol-3-yl)hexanoic acid is sourced from PubChem (CID 11999389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).