CAS 52488-36-5 | 4-Bromoindole | CAS Number 52488-36-5

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52488-36-5 | 4-Bromoindole

CAS No: 52488-36-5 Catalog No: AG003KZZ MDL No:MFCD00671502

Product Description

Catalog Number:

AG003KZZ

Chemical Name:

4-Bromoindole

CAS Number:

52488-36-5

Molecular Formula:

C8H6BrN

Molecular Weight:

196.0439

MDL Number:

MFCD00671502

IUPAC Name:

4-bromo-1H-indole

InChI:

InChI=1S/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H

InChI Key:

GRJZJFUBQYULKL-UHFFFAOYSA-N

SMILES:

Brc1cccc2c1cc[nH]2

Properties

Complexity:

126

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

194.968g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

196.047g/mol

Monoisotopic Mass:

194.968g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

15.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.4

Literature

Title	Journal
2-(4-Bromo-1H-indol-3-yl)acetonitrile.	Acta crystallographica. Section E, Structure reports online 20120201
Identification of novel CYP2A6 inhibitors by virtual screening.	Bioorganic & medicinal chemistry 20111201
Identification of novel short chain 4-substituted indoles as potent alphavbeta3 antagonist using structure-based drug design.	European journal of medicinal chemistry 20070301
A new synthesis of lysergic acid.	Organic letters 20040108