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86797-91-3 | 4,5,6,7-Tetrahydro-3-((3-methoxy-5-(1H-pyrrol-2-yl)2H-pyrrol-2-ylidene)methyl)-1,4-dimethyl-2H-isoindole
CAS No: 86797-91-3 Catalog No: AG004JHJ MDL No:
Product Description
Catalog Number:
AG004JHJ
Chemical Name:
4,5,6,7-Tetrahydro-3-((3-methoxy-5-(1H-pyrrol-2-yl)2H-pyrrol-2-ylidene)methyl)-1,4-dimethyl-2H-isoindole
CAS Number:
86797-91-3
Molecular Formula:
C20H23N3O
Molecular Weight:
321.4161
IUPAC Name:
3-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4-dimethyl-4,5,6,7-tetrahydro-2H-isoindole
InChI:
InChI=1S/C20H23N3O/c1-12-6-4-7-14-13(2)22-18(20(12)14)10-17-19(24-3)11-16(23-17)15-8-5-9-21-15/h5,8-12,21-22H,4,6-7H2,1-3H3/b17-10-
InChI Key:
DSHIIBUGOWQFSO-YVLHZVERSA-N
SMILES:
COC1=CC(=NC1=Cc1[nH]c(c2c1C(C)CCC2)C)c1ccc[nH]1
Properties
Complexity:
579
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
321.184g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
321.424g/mol
Monoisotopic Mass:
321.184g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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