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(Q82916909)
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English
1-{5-[2-(Benzenesulfonyl)ethenyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-1-yl}ethan-1-one
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
422.16641369199994
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
chemical formula
C₂₄H₂₆N₂O₃S
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC(=O)n1cc(CC2CCCN2C)c2cc(C=CS(=O)(=O)c3ccccc3)ccc21
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(C=CS(=O)(=O)c3ccccc3)ccc21
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/t21-/m1/s1
0 references
InChIKey
MDVODIFOKYRNHD-OAQYLSRUSA-N
0 references
CAS Registry Number
188113-71-5
0 references
PubChem CID
54067212
1 reference
matched by identifier from
InChIKey
InChIKey
MDVODIFOKYRNHD-OAQYLSRUSA-N
DSSTox substance ID
DTXSID90940305
1 reference
matched by identifier from
InChIKey
InChIKey
MDVODIFOKYRNHD-OAQYLSRUSA-N
DSSTOX compound identifier
DTXCID601368776
0 references
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