9H-pyrido[3,4-b]indole-1-carbaldehyde
PubChem CID: 5317375
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| Compound Synonyms | 9H-pyrido[3,4-b]indole-1-carbaldehyde, 20127-63-3, 9H-pyrido[3,4-b]indole-1-carboxaldehyde, beta-carboline-1-carbaldehyde, 1-Formyl-beta-carboline, 9H-b-Carboline-1-carbaldehyde, 1-Formyl-, A-carboline, MFCD14706724, NSC149850, 1-Formyl-b-carboline, 1-Formyl-.beta.-carboline, SCHEMBL3621970, CHEMBL2171348, DTXSID10415722, 9H-Beta-carboline-1-carbaldehyde, CHEBI:228961, BCP05772, 9H-Beta-carboline-1-carbaldehyde #, AKOS015901393, NSC-149850, SB35163, BS-50118, DB-369766, CS-0196964, InChI=1/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14 |
|---|---|
| Topological Polar Surface Area | 45.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P18031 |
| Iupac Name | 9H-pyrido[3,4-b]indole-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C12H8N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHQBGSRZQLMDEX-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.695 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.261 |
| Compound Name | 9H-pyrido[3,4-b]indole-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.064 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9611291333333334 |
| Inchi | InChI=1S/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14H |
| Smiles | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all