1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

C22H25F3N2O6S — CID 68715104

IUPAC1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)n1ccc2c(CN(C)C)c(OC)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O4S.C2HF3O2/c1-14-6-8-19(26-5)20(12-14)27(23,24)22-11-10-15-16(13-21(2)3)18(25-4)9-7-17(15)22;3-2(4,5)1(6)7/h6-12H,13H2,1-5H3;(H,6,7)
InChIKeyRTQQCYUQKABBAR-UHFFFAOYSA-N
MW502.51 g/mol
LogP3.90
Rot. Bonds6

About 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid

1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (PubChem CID 68715104) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
PubChem CID68715104
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Name1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)n1ccc2c(CN(C)C)c(OC)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O4S.C2HF3O2/c1-14-6-8-19(26-5)20(12-14)27(23,24)22-11-10-15-16(13-21(2)3)18(25-4)9-7-17(15)22;3-2(4,5)1(6)7/h6-12H,13H2,1-5H3;(H,6,7)
InChIKeyRTQQCYUQKABBAR-UHFFFAOYSA-N
XLogP3.90
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 68717072
1-[5-methoxy-1-[(5-methyl-1-benzothiophen-2-yl)sulfonyl]indol-4-yl]-N,N-dimethylmethanamine
CID 59513519
1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87546731
4-ethenyl-1-(2-methoxy-5-methylphenyl)sulfonylindole
CID 68716584
1-[1-(2,5-dichlorophenyl)sulfonyl-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine
CID 59513598
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N-methylmethanamine
CID 59513523
8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
CID 69094714
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]oxyethanamine;2,2,2-trifluoroacetic acid
CID 23501244
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
CID 68716764
tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate
CID 67241328
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetate
CID 7473070

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid (CID 68715104) is 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is COc1ccc(C)cc1S(=O)(=O)n1ccc2c(CN(C)C)c(OC)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RTQQCYUQKABBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S.C2HF3O2/c1-14-6-8-19(26-5)20(12-14)27(23,24)22-11-10-15-16(13-21(2)3)18(25-4)9-7-17(15)22;3-2(4,5)1(6)7/h6-12H,13H2,1-5H3;(H,6,7).
What are the key properties of 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid?
1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 502.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68715104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).