2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

C18H18ClF3N2O5S2 — CID 23501229

IUPAC2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17ClN2O3S2.C2HF3O2/c1-18(2)10-11-22-14-5-3-4-13-12(14)8-9-19(13)24(20,21)16-7-6-15(17)23-16;3-2(4,5)1(6)7/h3-9H,10-11H2,1-2H3;(H,6,7)
InChIKeyAYLXHLGOECSAAF-UHFFFAOYSA-N
MW498.93 g/mol
LogP4.17
Rot. Bonds6

About 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 23501229) has the molecular formula C18H18ClF3N2O5S2 and a molecular weight of 498.93 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
PubChem CID23501229
Molecular FormulaC18H18ClF3N2O5S2
Molecular Weight498.93 g/mol
Exact Mass498.03
IUPAC Name2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17ClN2O3S2.C2HF3O2/c1-18(2)10-11-22-14-5-3-4-13-12(14)8-9-19(13)24(20,21)16-7-6-15(17)23-16;3-2(4,5)1(6)7/h3-9H,10-11H2,1-2H3;(H,6,7)
InChIKeyAYLXHLGOECSAAF-UHFFFAOYSA-N
XLogP4.17
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (CID 23501229) is 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is CN(C)CCOc1cccc2c1ccn2S(=O)(=O)c1ccc(Cl)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is AYLXHLGOECSAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S2.C2HF3O2/c1-18(2)10-11-22-14-5-3-4-13-12(14)8-9-19(13)24(20,21)16-7-6-15(17)23-16;3-2(4,5)1(6)7/h3-9H,10-11H2,1-2H3;(H,6,7).
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 498.93 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)sulfonylindol-4-yl]oxy-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23501229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).