CAS 1585969-17-0

1 2D Structure

CAS 1585969-17-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-2-(5-bromo-2,3-dihydro-1H-indol-2-yl)phenol

2.1.2 InChI

InChI=1S/C14H11Br2NO/c15-9-2-4-12-8(5-9)6-13(17-12)11-3-1-10(16)7-14(11)18/h1-5,7,13,17-18H,6H2

2.1.3 InChI Key

UEUDUQLMNBTXFJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(NC2=C1C=C(C=C2)Br)C3=C(C=C(C=C3)Br)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1954693-13-0

2. 1585969-17-0

3. 5-bromo-2-(5-bromo-2,3-dihydro-1h-indol-2-yl)phenol

4. Tqp0847

5. Bcp20018

6. Bcp20090

7. Cs-b1724

8. Cs-15326

9. C13288

10. Phenol, 5-bromo-2-[(2r)-5-bromo-2,3-dihydro-1h-indol-2-yl]-

2.3 Create Date

2017-01-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁Br₂NO
Molecular Weight	369.05 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	368.91869 g/mol
Monoisotopic Mass	366.92074 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	302
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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