1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-phenylcarbamate;(2R,3R)-2,3-dihydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C20H23N3O2.C4H6O6/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14;5-1(3(7)8)2(6)4(9)10/h4-10,13,18H,11-12H2,1-3H3,(H,21,24);1-2,5-6H,(H,7,8)(H,9,10)/t18-,20+;1-,2-/m01/s1

2.1.3 InChI Key

XKKPTCVQEJZDGT-WXJUTALTSA-N

2.1.4 Canonical SMILES

CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C[C@]12CCN([C@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

G18HAS9LKM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Posiphen Tartrate

2. Buntanetap Tartrate

3. R-phenserine Tartrate

4. G18has9lkm

5. Buntanetap Tartrate [usan]

6. 865795-23-9

7. Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, Phenylcarbamate (ester), (3ar,8as)-, (2r,3r)-2,3-dihydroxybutanedioate (1:1) (salt)

8. Unii-g18has9lkm

2.4 Create Date

2018-11-11

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₉N₃O₈
Molecular Weight	487.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	160
Heavy Atom Count	35
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Posiphen Tartrate

Posiphen tartrate

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