chempirical

3-Bromo-3-methyl-2-[(2-nitrophenyl)thio]-3H-indole

C15H11BrN2O2SCAS 27933-36-4363.23 g/mol

Open in Covalent MOL file
BrSN+OO−N
Alkyl halideNitroSulfide

Properties

Molecular formula
C15H11BrN2O2S
Molar mass
363.23 g/mol
Exact mass
361.9725 Da
logP
5.04Crippen estimate
Polar surface area
55.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
27933-36-4
SMILES
CC1(Br)C(Sc2ccccc2[N+](=O)[O-])=Nc2ccccc21
InChIKey
BXTVQNYQYUTQAZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3

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Names and synonyms

6 names
  • 3H-Indole, 3-bromo-3-methyl-2-[(2-nitrophenyl)thio]-
  • 3H-Indole, 3-bromo-3-methyl-2-[(o-nitrophenyl)thio]-
  • 2-(2-Nitrophenylsulfenyl)-3-methyl-3-bromoindolenine
  • BNPS-skatole
  • NSC 240875
  • 3-Bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole

Work with 3-Bromo-3-methyl-2-[(2-nitrophenyl)thio]-3H-indole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bis(2-nitrophenyl) disulfide1155-00-643 % similar N-(2-Nitrophenyl)acetamide552-32-942 % similar 2-Nitrophenyl phenyl sulfide4171-83-939 % similar N-(2-Nitrophenyl)benzamide728-90-538 % similar 2-Nitrobenzotrifluoride384-22-537 % similar N-(2-Nitrophenyl)hydrazinecarbothioamide73305-12-136 % similar 2-Nitrophenyl isocyanate3320-86-336 % similar 1-[(4-Chlorophenyl)thio]-2-nitrobenzene6764-10-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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