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Also known as: 198480-21-6, 1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole, 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole, 1-[[4-[2-(hexahydro-1h-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1h-indole, 1-[4-(2-(azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1h-indole, Schembl637818
Molecular Formula
C44H46N2O3
Molecular Weight
650.8  g/mol
InChI Key
NXAHBBRIVLXMQA-UHFFFAOYSA-N

CAS 198480-21-6
1 2D Structure

CAS 198480-21-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
2.1.2 InChI
InChI=1S/C44H46N2O3/c1-34-42-30-41(49-33-37-14-8-5-9-15-37)24-25-43(42)46(44(34)38-18-22-40(23-19-38)48-32-36-12-6-4-7-13-36)31-35-16-20-39(21-17-35)47-29-28-45-26-10-2-3-11-27-45/h4-9,12-25,30H,2-3,10-11,26-29,31-33H2,1H3
2.1.3 InChI Key
NXAHBBRIVLXMQA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)OCC7=CC=CC=C7
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 198480-21-6

2. 1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole

3. 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

4. 1-[[4-[2-(hexahydro-1h-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1h-indole

5. 1-[4-(2-(azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1h-indole

6. Schembl637818

7. Dtxsid00432463

8. Amy12142

9. Bcp14168

10. Yha48021

11. Mfcd09833278

12. Akos000282515

13. Zinc150349545

14. 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1-yl-ethoxy)-benzyl]-1h-indole

15. 1h-indole, 1-[[4-[2-(hexahydro-1h-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-

16. Ac-27662

17. Ds-12416

18. Cs-0020959

19. F13216

20. 1-[4-(2-azepan-1-yl-ethoxy)benzyl]-2-(4-benzyloxyphenyl)-5-benzyloxy-3-methyl-1h-indole

21. 1-[4-(2-(azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1h-indole-d4

22. 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1-[4-(2-azepan-1 -yl-ethoxy)-benzyl]-1h-indole

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 650.8 g/mol
Molecular Formula C44H46N2O3
XLogP39.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Exact Mass650.35084333 g/mol
Monoisotopic Mass650.35084333 g/mol
Topological Polar Surface Area35.9 Ų
Heavy Atom Count49
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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