2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid

C20H27F3N2O4S — CID 18797331

IUPAC2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid
SMILESCCCCN1CC=C(c2cc3ccc(OCC)cc3[nH]2)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.CHF3O3S/c1-3-5-10-21-11-8-15(9-12-21)18-13-16-6-7-17(22-4-2)14-19(16)20-18;2-1(3,4)8(5,6)7/h6-8,13-14,20H,3-5,9-12H2,1-2H3;(H,5,6,7)
InChIKeyAQWMESQCNGSQGX-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.85
Rot. Bonds6

About 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid

2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid (PubChem CID 18797331) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid
PubChem CID18797331
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC Name2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid
SMILESCCCCN1CC=C(c2cc3ccc(OCC)cc3[nH]2)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.CHF3O3S/c1-3-5-10-21-11-8-15(9-12-21)18-13-16-6-7-17(22-4-2)14-19(16)20-18;2-1(3,4)8(5,6)7/h6-8,13-14,20H,3-5,9-12H2,1-2H3;(H,5,6,7)
InChIKeyAQWMESQCNGSQGX-UHFFFAOYSA-N
XLogP4.85
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid?
The IUPAC name of 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid (CID 18797331) is 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid is CCCCN1CC=C(c2cc3ccc(OCC)cc3[nH]2)CC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid?
The InChIKey is AQWMESQCNGSQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.CHF3O3S/c1-3-5-10-21-11-8-15(9-12-21)18-13-16-6-7-17(22-4-2)14-19(16)20-18;2-1(3,4)8(5,6)7/h6-8,13-14,20H,3-5,9-12H2,1-2H3;(H,5,6,7).
What are the key properties of 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid?
2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid has a molecular weight of 448.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-6-ethoxy-1H-indole;trifluoromethanesulfonic acid is sourced from PubChem (CID 18797331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).