Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-
PubChem CID: 198428
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| Compound Synonyms | 62497-62-5, Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy-, PDE I, K 12 (phosphodiesterase inhibitor), BRN 0964677, DTXSID40211532 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C13H13N3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYNSUEXNGLNQSS-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.922 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.555 |
| Compound Name | Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-(aminocarbonyl)-5-hydroxy-4-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 291.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.086 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 291.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.445373457142857 |
| Inchi | InChI=1S/C13H13N3O5/c1-21-11-8-6(4-7(15-8)12(18)19)5-2-3-16(13(14)20)9(5)10(11)17/h4,15,17H,2-3H2,1H3,(H2,14,20)(H,18,19) |
| Smiles | COC1=C2C(=C3CCN(C3=C1O)C(=O)N)C=C(N2)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