2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate

C20H25F3N2O3 — CID 157327501

IUPAC2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate
SMILESCC1(C(=O)n2cc(CC[NH3+])c3ccccc32)CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24N2O.C2HF3O2/c1-18(10-5-2-6-11-18)17(21)20-13-14(9-12-19)15-7-3-4-8-16(15)20;3-2(4,5)1(6)7/h3-4,7-8,13H,2,5-6,9-12,19H2,1H3;(H,6,7)
InChIKeySOJSPTRBFUCUJF-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.33
Rot. Bonds3

About 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate

2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate (PubChem CID 157327501) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate
PubChem CID157327501
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate
SMILESCC1(C(=O)n2cc(CC[NH3+])c3ccccc32)CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H24N2O.C2HF3O2/c1-18(10-5-2-6-11-18)17(21)20-13-14(9-12-19)15-7-3-4-8-16(15)20;3-2(4,5)1(6)7/h3-4,7-8,13H,2,5-6,9-12,19H2,1H3;(H,6,7)
InChIKeySOJSPTRBFUCUJF-UHFFFAOYSA-N
XLogP2.33
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate (CID 157327501) is 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate is CC1(C(=O)n2cc(CC[NH3+])c3ccccc32)CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
The InChIKey is SOJSPTRBFUCUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.C2HF3O2/c1-18(10-5-2-6-11-18)17(21)20-13-14(9-12-19)15-7-3-4-8-16(15)20;3-2(4,5)1(6)7/h3-4,7-8,13H,2,5-6,9-12,19H2,1H3;(H,6,7).
What are the key properties of 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate?
2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate has a molecular weight of 398.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylcyclohexanecarbonyl)indol-3-yl]ethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 157327501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).