CAS 27933-36-4|3-bromo-3-methyl-2-[(2-nitrophenyl)sulfanyl]-3H-indole|BNPS-SKATOLE|3-Bromo-3-methyl-2-(2-nitrophenylmercapto)-3H-indole|3-Bromo-3-methyl-2-(2-nitrophenylthio)-3H-indole|2-(2-nitrophe...

General Information

Structure

Molecular Formula

C₁₅H₁₁BrN₂O₂S

Molecular Mass

363.22904

Exact Mass

361.9724606

Charge

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

InChIKey

BXTVQNYQYUTQAZ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1ccccc1SC1=Nc2c(C1(C)Br)cccc2

Isomeric Smiles

CC1(Br)C(=Nc2c1cccc2)Sc1c(cccc1)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.2755585

LogD (pH = 7.4)

5.2755923

Log P

5.275593

Molar Refractivity

90.4539

Polarizability

33.04124

Polar Surface Area

58.18

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-bromo-3-methyl-2-[(2-nitrophenyl)sulfanyl]-3H-indole

Synonyms

BNPS-SKATOLE3-Bromo-3-methyl-2-(2-nitrophenylmercapto)-3H-indole3-Bromo-3-methyl-2-(2-nitrophenylthio)-3H-indole2-(2-nitrophenylsulfenyl)-3-methyl-3'-bromoindolenine2-(2-Nitrophenylsulfenyl)-3-methyl-3-bromoindolenineBNPS-skatol3-Bromo-3-methyl-2-(2-nitrophenylthio)-3H-indole

IUPAC Traditional name

3-bromo-3-methyl-2-[(2-nitrophenyl)sulfanyl]indole

Names and Identifiers

Registration numbers

CAS Number

EC Number

Beilstein Number

MDL Number