2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indole-1-carboxylic acid
PubChem CID: 145879
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| Compound Synonyms | 6649-91-8, 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid, 1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-1-CARBOXYLIC ACID, 2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid, 1,2,3,4-Tetrahydro-, A-carboline-1-carboxylic Acid, NSC629423, CHEMBL246101, 1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-1-CARBOXYLIC ACID, 2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indole-1-carboxylic acid, DTXSID40904174, DL-1,2,3,4-Tetrahydronorharmane-1-carboxylic acid, 1H-Pyrido(3,4-b)indole-1-carboxylic acid, 2,3,4,9-tetrahydro-, 1,2,3,4-Tetrahydro-ss-carboline-1-carboxylic Acid, 1H,2H,3H,4H,9H-pyrido(3,4-b)indole-1-carboxylic acid, 1H-Pyrido[3,4-b]indole-1-carboxylic acid, 2,3,4,9-tetrahydro-, XGCIVVYTCDKDLC-UHFFFAOYSA-N, (+/-)-1,2,3,4-Tetrahydronorharman-1-carboxylic acid, DL-1,2,3,4-Tetrahydronorharman-1-carboxylic acid, SCHEMBL1491320, SCHEMBL12395388, DTXCID301332095, ALBB-028776, CS-B1226, BBL008156, BDBM50215516, MFCD00227826, STK894014, AKOS005144353, NSC-629423, HY-33169, NCI60_009530, NCI60_016439, VS-01838, DB-364323, tetrahydro-beta-carboline-1-carboxylic acid, 1234_Tetrahydro_Beta_carboline_carboxylic_acid, D77280, EN300-137322, 1,2,3,4-Tetrahydro- beta -carboline-1-carboxylic Acid, Z1508916978, 1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid, 2,3,4,9-tetrahydro-1 H-beta-carboline-1-carboxylic acid, 2,3,4,9-Tetrahydro-1H-.beta.-carboline-1-carboxylic acid, 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylicacid, 1,2,3,4-tetrahydro-beta-carboline-1-carboxylic acid, AldrichCPR, ()-1,2,3,4-Tetrahydronorharman-1-carboxylic acid, DL-1,2,3,4-Tetrahydronorharman-1-carboxylic acid, 102991-38-8, 809-744-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC=O)CNCCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CNCC3 |
| Inchi Key | XGCIVVYTCDKDLC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,2,3,4-tetrahydro-beta-carboline |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CNC, c[nH]c |
| Compound Name | 2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indole-1-carboxylic acid |
| Exact Mass | 216.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16) |
| Smiles | C1CNC(C2=C1C3=CC=CC=C3N2)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279