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158642-05-8 | Pyrrolo[2,3-b]indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a-(3-methyl-2-butenyl)-, (3aS-cis)- (9CI)
CAS No: 158642-05-8 Catalog No: AG001QQ3 MDL No:
Product Description
Catalog Number:
AG001QQ3
Chemical Name:
Pyrrolo[2,3-b]indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a-(3-methyl-2-butenyl)-, (3aS-cis)- (9CI)
CAS Number:
158642-05-8
Molecular Formula:
C16H21BrN2
Molecular Weight:
321.2553
IUPAC Name:
(3aS,8bS)-6-bromo-3-methyl-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
InChI:
InChI=1S/C16H21BrN2/c1-11(2)6-7-16-8-9-19(3)15(16)18-14-10-12(17)4-5-13(14)16/h4-6,10,15,18H,7-9H2,1-3H3/t15-,16-/m0/s1
InChI Key:
NXURJBZDLHRCEU-HOTGVXAUSA-N
SMILES:
CC(=CC[C@@]12CCN([C@@H]1Nc1c2ccc(c1)Br)C)C
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
320.089g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.262g/mol
Monoisotopic Mass:
320.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
15.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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