335160-91-3

Synopsis, Chemistry

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Also known as: 335160-91-3, (2-iodophenyl)(1-pentyl-1h-indol-3-yl)methanone, 61tft4bo1c, Am-679 (cannabinoid), Unii-61tft4bo1c, Schembl16969126

Molecular Formula

C₂₀H₂₀INO

Molecular Weight

417.3 g/mol

InChI Key

GAJBHYUAJOTAEW-UHFFFAOYSA-N

FDA UNII

61TFT4BO1C

1 2D Structure

335160-91-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-iodophenyl)-(1-pentylindol-3-yl)methanone

2.1.2 InChI

InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3

2.1.3 InChI Key

GAJBHYUAJOTAEW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3I

2.2 Other Identifiers

2.2.1 UNII

61TFT4BO1C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 335160-91-3

2. (2-iodophenyl)(1-pentyl-1h-indol-3-yl)methanone

3. 61tft4bo1c

4. Am-679 (cannabinoid)

5. Unii-61tft4bo1c

6. Schembl16969126

7. Dtxsid901009999

8. Zinc87493313

9. (2-iodophenyl)-(1-pentylindol-3-yl)methanone

10. Q4652500

11. Methanone, (2-iodophenyl)(1-pentyl-1h-indol-3-yl)-

2.4 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₀INO
Molecular Weight	417.3 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Exact Mass	417.05896 g/mol
Monoisotopic Mass	417.05896 g/mol
Topological Polar Surface Area	22 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	399
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