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Home > Indoles and Oxindole > 198480-21-6
198480-21-6 | 1H-Indole, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-
CAS No: 198480-21-6 Catalog No: AG002BJR MDL No:
Product Description
Catalog Number:
AG002BJR
Chemical Name:
1H-Indole, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-
CAS Number:
198480-21-6
Molecular Formula:
C44H46N2O3
Molecular Weight:
650.8476
IUPAC Name:
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
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
InChI Key:
NXAHBBRIVLXMQA-UHFFFAOYSA-N
SMILES:
Cc1c2cc(OCc3ccccc3)ccc2n(c1c1ccc(cc1)OCc1ccccc1)Cc1ccc(cc1)OCCN1CCCCCC1
Properties
Complexity:
911
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
650.351g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
650.863g/mol
Monoisotopic Mass:
650.351g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
35.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.8
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