Borrerine
PubChem CID: 182658
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| Compound Synonyms | Borrerine, 51076-19-8, C09054, 2-methyl-1-(2-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole, AC1L4BEE, CTK8I9488, CHEBI:3155, SCHEMBL15133429, DTXSID70965359, Q27105959, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydo-2-methyl-1-(2-methyl-1-propenyl)-, 2-Methyl-1-(2-methylprop-1-en-1-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CC=CCNC)CCcc6[nH]cc5cccc6))))))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-(2-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20N2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CNCC3 |
| Inchi Key | RCNFEGDNDAQFRX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | borrerine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, c[nH]c |
| Compound Name | Borrerine |
| Exact Mass | 240.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.163 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 240.34 |
| 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/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3 |
| Smiles | CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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