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Home > Indoles and Oxindole > 874882-72-1
874882-72-1 | S(-)-Cyanopindolol hemifumarate salt
CAS No: 874882-72-1 Catalog No: AG004DTS MDL No:
Product Description
Catalog Number:
AG004DTS
Chemical Name:
S(-)-Cyanopindolol hemifumarate salt
CAS Number:
874882-72-1
Molecular Formula:
C36H46N6O6
Molecular Weight:
658.7870
IUPAC Name:
(E)-but-2-enedioic acid;4-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]-1H-indole-2-carbonitrile
InChI:
InChI=1S/2C16H21N3O.C4H4O4/c2*1-16(2,3)18-10-13(20)7-11-5-4-6-15-14(11)8-12(9-17)19-15;5-3(6)1-2-4(7)8/h2*4-6,8,13,18-20H,7,10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-;/m00./s1
InChI Key:
PJMPVRLLSWKHEA-VPLNUPECSA-N
SMILES:
OC(=O)/C=C/C(=O)O.N#Cc1[nH]c2c(c1)c(ccc2)C[C@@H](CNC(C)(C)C)O.N#Cc1[nH]c2c(c1)c(ccc2)C[C@@H](CNC(C)(C)C)O
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
658.348g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
658.8g/mol
Monoisotopic Mass:
658.348g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
218A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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