Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-acetyl-5-hydroxy-4-methoxy-
PubChem CID: 3047060
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| Compound Synonyms | 62874-94-6, Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-acetyl-5-hydroxy-4-methoxy-, PDE II, G 6 (pharmaceutical), BRN 0964185, G 6, SCHEMBL11573480, DTXSID60212046, Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 6-acetyl-3,6,7,8-tetrahydro-5-hydroxy-4-methoxy- |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C14H14N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QAXDVKBGZRMSHF-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.916 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.974 |
| Compound Name | Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-acetyl-5-hydroxy-4-methoxy- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.09 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3384478571428575 |
| Inchi | InChI=1S/C14H14N2O5/c1-6(17)16-4-3-7-8-5-9(14(19)20)15-10(8)13(21-2)12(18)11(7)16/h5,15,18H,3-4H2,1-2H3,(H,19,20) |
| Smiles | CC(=O)N1CCC2=C3C=C(NC3=C(C(=C21)O)OC)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients