(2,3,4,5,6-pentahydroxycyclohexyl) 2-(1H-indol-3-yl)acetate
PubChem CID: 152656
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Iaa-inositol, 23784-11-4, (2,3,4,5,6-pentahydroxycyclohexyl) 2-(1H-indol-3-yl)acetate, Indol-3-ylacetylinositol, Indol-3-ylacetyl-myoinositol, DTXSID50946580, myo-Inositol, 1-(1H-indole-3-acetate), 2,3,4,5,6-Pentahydroxycyclohexyl (1H-indol-3-yl)acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCC2CCCCC21 |
| Deep Smiles | O=CCcc[nH]cc5cccc6))))))))))OCCO)CO)CCC6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC(CC1CNC2CCCCC12)OC1CCCCC1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,3,4,5,6-pentahydroxycyclohexyl) 2-(1H-indol-3-yl)acetate |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO7 |
| Scaffold Graph Node Bond Level | O=C(Cc1c[nH]c2ccccc12)OC1CCCCC1 |
| Inchi Key | XUACNUJFOIKYPQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | iaa myoinositol |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, c[nH]c |
| Compound Name | (2,3,4,5,6-pentahydroxycyclohexyl) 2-(1H-indol-3-yl)acetate |
| Exact Mass | 337.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.116 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 337.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3C(C(C(C(C3O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788171360536