CAS 198479-63-9

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14 Related Intermediates

Chemistry

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Also known as: 198479-63-9, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1h-indole, 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1h-indole, 1h-indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-, 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole, 5-(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1h-indole

Molecular Formula

C₂₉H₂₅NO₂

Molecular Weight

419.5 g/mol

InChI Key

KRIJKJMYOVWRSJ-UHFFFAOYSA-N

1 2D Structure

CAS 198479-63-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole

2.1.2 InChI

InChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3

2.1.3 InChI Key

KRIJKJMYOVWRSJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(NC2=C1C=C(C=C2)OCC3=CC=CC=C3)C4=CC=C(C=C4)OCC5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 198479-63-9

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

3. 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1h-indole

4. 1h-indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-

5. 5-benzyloxy-2-(4-benzyloxy-phenyl)-3-methyl-1h-indole

6. 5-(benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1h-indole

7. 5-(benzyloxy)-2-(4-(benzyloxy)-phenyl)-3-methyl-1h-indole

8. Schembl102598

9. 5-benzyloxy-2-(4-benzyloxyphenyl)-3-methyl-1h-indole

10. Chembl4966106

11. Dtxsid30396923

12. Bcp08614

13. Zinc2522382

14. 1h-indole,3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-

15. Mfcd04004106

16. Akos000282525

17. Am84680

18. Ss-3549

19. Db-014532

20. Cs-0036252

21. Ft-0672185

22. 479m639

23. Q-102026

24. 5-benzyloxy-2-(4-benzyloxy Phenyl)-3-methyl-1h-indole

25. 5-benzyloxy-2-(4benzyloxy-phenyl)-3-methyl-1h-indole

2.3 Create Date

2005-09-11

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₅NO₂
Molecular Weight	419.5 g/mol
XLogP3	7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	419.188529040 g/mol
Monoisotopic Mass	419.188529040 g/mol
Topological Polar Surface Area	34.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	547
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