4a,12a-Physostigmine

HCID 667498

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Basic information

CAS: 29347-10-2
Standard SMILES: CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
InChIKey: PIJVFDBKTWXHHD-DZGCQCFKSA-N
Molecular formula: C15H21N3O2
Average molar mass: 275.35 g/mol
Monoisotopic mass: 275.16337692

Names & identifiers

Preferred name: 4a,12a-Physostigmine
IUPAC: [(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate

Names & synonyms

4a,12a-Physostigmine4a,12a-Physostigmine (8CI); Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aR,8aS)-Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aR-cis)-Eserin; PhysostigmineOprea1_278000CHEMBL382351SCHEMBL9988368AKOS015903061(3ar,8as)-1,3a,8-trimethyl-1h,2h,3h,3ah,8h,8ah-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate

Database identifiers

CAS: 29347-10-2
PubChem CID: 667498
ChEMBL: CHEMBL382351
Nikkaji: J1.556.716C

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 403

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