N-methyl-2-[2-[(E)-2-[(1S,3S)-1-methyl-4-[2-(methylamino)ethyl]-3-(2-methylprop-1-enyl)-2,3-dihydropyrrolo[1,2-a]indol-1-yl]ethenyl]-1H-indol-3-yl]ethanamine
PubChem CID: 162871913
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-methyl-2-[2-[(E)-2-[(1S,3S)-1-methyl-4-[2-(methylamino)ethyl]-3-(2-methylprop-1-enyl)-2,3-dihydropyrrolo[1,2-a]indol-1-yl]ethenyl]-1H-indol-3-yl]ethanamine |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C32H40N4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIYVGYPPSVHWNN-KUWIZHBFSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.271 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.105 |
| Compound Name | N-methyl-2-[2-[(E)-2-[(1S,3S)-1-methyl-4-[2-(methylamino)ethyl]-3-(2-methylprop-1-enyl)-2,3-dihydropyrrolo[1,2-a]indol-1-yl]ethenyl]-1H-indol-3-yl]ethanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.325 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 480.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.483440000000001 |
| Inchi | InChI=1S/C32H40N4/c1-22(2)20-23-21-32(3,36-30-13-9-7-11-26(30)27(31(23)36)16-19-34-5)17-14-29-25(15-18-33-4)24-10-6-8-12-28(24)35-29/h6-14,17,20,23,33-35H,15-16,18-19,21H2,1-5H3/b17-14+/t23-,32-/m1/s1 |
| Smiles | CC(=C[C@@H]1C[C@@](N2C1=C(C3=CC=CC=C32)CCNC)(C)/C=C/C4=C(C5=CC=CC=C5N4)CCNC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients