CAS 91714-51-1

1 2D Structure

CAS 91714-51-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-bromophenyl)-(3-chloro-1H-indol-7-yl)methanone

2.1.2 InChI

InChI=1S/C15H9BrClNO/c16-10-6-4-9(5-7-10)15(19)12-3-1-2-11-13(17)8-18-14(11)12/h1-8,18H

2.1.3 InChI Key

AQGAUDHKENVWGE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)C(=O)C3=CC=C(C=C3)Br)NC=C2Cl

2.2 Other Identifiers

2.2.1 UNII

ZCT97MC8E4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 91714-51-1

2. 3-chloro-7-(4-bromobenzoyl)indole

3. (4-bromophenyl)(3-chloro-1h-indol-7-yl)methanone

4. Methanone, (4-bromophenyl)(3-chloro-1h-indol-7-yl)-

5. 7-(4-bromobenzoyl)-3-chloro-1h-indole

6. 7-(4-bromobenzoyl)-3-chloroindole

7. Zct97mc8e4

8. Bcp29808

9. Akos000280164

10. (4-bromophenyl)-(3-chloro-1h-indol-7-yl)methanone

11. (4-bromo-phenyl)-(3-chloro-1h-indol-7-yl)-methanone;methanone, (4-bromophenyl)(3-chloro-1h-indol-7-yl)-;3-chloro-7-(4-bromobenzoyl)-indole

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₉BrClNO
Molecular Weight	334.59 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	32.9
Heavy Atom Count	19
Formal Charge	0
Complexity	343
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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