methyl 9H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID: 597266
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| Compound Synonyms | 3464-66-2, methyl 9H-pyrido[3,4-b]indole-1-carboxylate, 1-Methoxycarbonyl-beta-carboline, 9H-Pyrido(3,4-b)indole-1-carboxylic acid, methyl ester, 1-Methoxycarbonyl-, A-carboline, 9H-Pyrido[3,4-b]indole-1-carboxylic acid, methyl ester, Methyl 9H-pyrido(3,4-b)indole-1-carboxylate, Kumujan B, MFCD03762822, TOB-5, 1-Carbomethoxy-beta-carboline, MLS000574951, CHEMBL75499, SCHEMBL5080656, CHEMBL2229719, DTXSID70188208, HMS2268A10, HY-N1633, AKOS015999185, Methyl 9H-beta-carboline-1-carboxylate, 1-carbomethoxy-9H-pyrido[3,4-b]indole, NCGC00247466-01, DA-49180, MS-23279, PD197578, SMR001215930, SY107659, Methyl 9H-beta-carboline-1-carboxylate #, CS-0017294, I10806, AO-800/41069628 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COC=O)cncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P47199 |
| Iupac Name | methyl 9H-pyrido[3,4-b]indole-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRNCTTUBAHKEBZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.153 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.308 |
| Synonyms | 1-methoxy-carbonyl-β-carboline, 1-methoxycarbonyl-beta-carboline, 1-methoxycarbonyl-β-carboline, methyl-beta-carboline-1-carboxylate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, c[nH]c, cnc |
| Compound Name | methyl 9H-pyrido[3,4-b]indole-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2515393529411765 |
| Inchi | InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3 |
| Smiles | COC(=O)C1=NC=CC2=C1NC3=CC=CC=C23 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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FOUND_INto/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
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FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
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FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
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FOUND_INto/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Pleiocarpa Pycnantha (Plant) Rel Props:Source_db:npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Reference:ISBN:9788185042138 - 40. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
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