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Home > Indoles and Oxindole > 99414-59-2
99414-59-2 | (2s,5s)-5-(hydroxymethyl)-1,8-dimethyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS No: 99414-59-2 Catalog No: AG0065HI MDL No:
Product Description
Catalog Number:
AG0065HI
Chemical Name:
(2s,5s)-5-(hydroxymethyl)-1,8-dimethyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS Number:
99414-59-2
Molecular Formula:
C18H25N3O2
Molecular Weight:
315.4100
IUPAC Name:
(10S,13S)-13-(hydroxymethyl)-3,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
InChI:
InChI=1S/C18H25N3O2/c1-11(2)17-18(23)19-13(10-22)8-12-9-20(3)14-6-5-7-15(16(12)14)21(17)4/h5-7,9,11,13,17,22H,8,10H2,1-4H3,(H,19,23)/t13-,17-/m0/s1
InChI Key:
FBDFURRPNPSSJR-GUYCJALGSA-N
SMILES:
OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)cn(c3ccc2)C)C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
315.195g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
315.417g/mol
Monoisotopic Mass:
315.195g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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