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2D Structure
Also known as: Ab-001, 1345973-49-0, 1-adamantyl-(1-pentylindol-3-yl)methanone, Chembl4088147, H657dia015, Adamantyl(1-pentylindol-3-yl)methanone
Molecular Formula
C24H31NO
Molecular Weight
349.5  g/mol
InChI Key
SHWDYCMMUPPWQM-UHFFFAOYSA-N
FDA UNII
H657DIA015

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-adamantyl-(1-pentylindol-3-yl)methanone
2.1.2 InChI
InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3
2.1.3 InChI Key
SHWDYCMMUPPWQM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCN1C=C(C2=CC=CC=C21)C(=O)C34CC5CC(C3)CC(C5)C4
2.2 Other Identifiers
2.2.1 UNII
H657DIA015
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3-((adamantan-1-yl)carbonyl)-1-pentylindole

2. Ab-001

2.3.2 Depositor-Supplied Synonyms

1. Ab-001

2. 1345973-49-0

3. 1-adamantyl-(1-pentylindol-3-yl)methanone

4. Chembl4088147

5. H657dia015

6. Adamantyl(1-pentylindol-3-yl)methanone

7. Jwh 018 Adamantyl Analog

8. Unii-h657dia015

9. Ab 001

10. Ab-001 (cannabinoid)

11. Schembl17308094

12. Dtxsid90158822

13. Jwh-018 Adamantyl Analog

14. Bdbm50257739

15. Zinc71746268

16. Bcp9000212

17. Bcp0726000224

18. J3.184.805i

19. 10.14272/shwdycmmuppwqm-uhfffaoysa-n.1

20. Ab-001 (adamantyl(1-pentylindol-3-yl)methanone)

21. Adamantan-1-yl(1-pentyl-1h-indol-3-yl)methanone

22. Doi:10.14272/shwdycmmuppwqm-uhfffaoysa-n.1

23. Q4649999

24. Ab-001 (adamantyl(1-pentylindol-3-yl)methanone) 0.1 Mg/ml In Acetonitrile

25. Ab-001 (adamantyl(1-pentylindol-3-yl)methanone) 1.0 Mg/ml In Acetonitrile

26. Methanone, (1-pentyl-1h-indol-3-yl)tricyclo(3.3.1.13,7)dec-1-yl-

2.4 Create Date
2012-07-26
3 Chemical and Physical Properties
Molecular Weight 349.5 g/mol
Molecular Formula C24H31NO
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass349.240564612 g/mol
Monoisotopic Mass349.240564612 g/mol
Topological Polar Surface Area22 Ų
Heavy Atom Count26
Formal Charge0
Complexity499
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1