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

C18H19F6NO2 — CID 59422440

IUPAC6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C18H19F6NO2/c1-10-16(2,7-5-3-4-6-14(26)27)15-12(18(22,23)24)8-11(17(19,20)21)9-13(15)25-10/h8-9H,3-7H2,1-2H3,(H,26,27)
InChIKeyVZVOUYKDTMZCOO-UHFFFAOYSA-N
MW395.34 g/mol
LogP6.12
Rot. Bonds6

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

6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid (PubChem CID 59422440) has the molecular formula C18H19F6NO2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid
PubChem CID59422440
Molecular FormulaC18H19F6NO2
Molecular Weight395.34 g/mol
Exact Mass395.13
IUPAC Name6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid
SMILESCC1=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C18H19F6NO2/c1-10-16(2,7-5-3-4-6-14(26)27)15-12(18(22,23)24)8-11(17(19,20)21)9-13(15)25-10/h8-9H,3-7H2,1-2H3,(H,26,27)
InChIKeyVZVOUYKDTMZCOO-UHFFFAOYSA-N
XLogP6.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 56.12
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-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid?
The IUPAC name of 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid (CID 59422440) is 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid is CC1=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid?
The InChIKey is VZVOUYKDTMZCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO2/c1-10-16(2,7-5-3-4-6-14(26)27)15-12(18(22,23)24)8-11(17(19,20)21)9-13(15)25-10/h8-9H,3-7H2,1-2H3,(H,26,27).
What are the key properties of 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid?
6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid has a molecular weight of 395.34 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-dimethyl-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 59422440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).