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Home> Hot Product Listed T   > T6723793
151455-32-2 structure

T6723793

Iupac Name:ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CAS No.:151455-32-2
Molecular Weight:509.415
Molecular Formula:C13H17N3OS (isomer)
Names and Identifiers
Synonyms

ethyl 3-{cyclopropyl[(4-methoxyphenyl)carbamoyl]amino}propanoate MCULE-1059406737 MOLPORT-009-105-620 Z851137500 ZINC58130227

Inchi
InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
InChkey
JFYQRVBFTIWYAP-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3
Computational chemical data
  • Molecular Weight:509.415g/mol
  • Molecular Formula:C13H17N3OS
  • Compound Is Canonicalized:True
  • Exact Mass:508.067
  • Monoisotopic Mass:508.067
  • Complexity:722
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:97.2A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRACAABrAzl3gayz/MMFgqo AyTyTHDCgCAlKjQI2Dk8bPgIJnritZuGcYhmwBHo+1e8/f/OgkABUAEaBAAEgAKgAjQIAAAAAAAA AA==
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