Basic information
- CAS
51109-65-0- Standard SMILES
CNCCc1c([C@@H]2[C@@H]3[C@H](C=C(C)CC3(C)C)[C@]34Nc5ccccc5[C@]23CCN4C)[nH]c2ccccc12- InChIKey
PHMBUGRSZKDHNS-QGEDZZHQSA-N- Molecular formula
- C32H40N4
- Average molar mass
- 480.7 g/mol
- Monoisotopic mass
- 480.32529729
Overview
Borreverine is a pyrroloindole.
Names & identifiers
- Preferred name
- N-Methyl-2-((4aS,4bR,9bS,10R,10aR)-2,4a,10,10a-tetrahydro-1,1,3,13-tetramethyl-1H,5H-4b,9b-(iminoethano)indeno(1,2-b)indol-10-yl)-1H-indole-3-ethanamine
- IUPAC
- N-methyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
Names & synonyms
Borreverine51109-65-0N-methyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta(e)inden-6-one(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-oneN-methyl-2-(2-((1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo(7.7.3.01,9.02,7.010,15)nonadeca-2,4,6,11-tetraen-16-yl)-1H-indol-3-yl)ethanamineRefChem:927226N-Methyl-2-((4aS,4bR,9bS,10R,10aR)-2,4a,10,10a-tetrahydro-1,1,3,13-tetramethyl-1H,5H-4b,9b-(iminoethano)indeno(1,2-b)indol-10-yl)-1H-indole-3-ethanamine1H-Indole-3-ethanamine, N-methyl-2-(2,4a,10,10a-tetrahydro-1,1,3,13-tetramethyl-1H,5H-4b,9b-(iminoethano)indeno(1,2-b)indol-10-yl)-, (4aS-(4aalpha,4balpha,9balpha,10beta,10abeta))-AC1L9C4EC09082CHEBI:3156
Show more names
CHEMBL4163038SCHEMBL29751688DTXSID60965388Q27105960N-Methyl-2-{2-[(4aS,4bR,9bS,10R,10aR)-1,1,3,13-tetramethyl-2,4a,10,10a-tetrahydro-1H,5H-4b,9b-(epiminoethano)indeno[1,2-b]indol-10-yl]-1H-indol-3-yl}ethan-1-amineN-Methyl-2-{2-[1,1,3,13-tetramethyl-2,4a,10,10a-tetrahydro-1H,5H-4b,9b-(epiminoethano)indeno[1,2-b]indol-10-yl]-1H-indol-3-yl}ethan-1-amine
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 897
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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