CAS 198480-21-6

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Chemistry

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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

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 Formula	C₄₄H₄₆N₂O₃
Molecular Weight	650.8 g/mol
XLogP3	9.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	13
Exact Mass	650.35084333 g/mol
Monoisotopic Mass	650.35084333 g/mol
Topological Polar Surface Area	35.9 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	911
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