1-[(Z)-1-bromo-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Formula:C20H17N2O2Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-[(Z)-1-bromo-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is a drug-like molecule.
| MolName | 1-[(Z)-1-bromo-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| MolecularFormula | C20H17N2O2Br |
| Smiles | OC(C(C1)NC(/C(/Br)=C/c2ccccc2)c2c1c(cccc1)c1[nH]2)=O |
| InChI | InChI=1S/C20H17BrN2O2/c21-15(10-12-6-2-1-3-7-12)19-18-14(11-17(23-19)20(24)25)13-8-4-5-9-16(13)22-18/h1-10,17,19,22-23H,11H2,(H,24,25) |
| InChIK | UHPNTMYGICEKTN-UHFFFAOYSA-N |
| TotalMolweight | 397.271 |
| Molweight | 397.271 |
| MonoisotopicMass | 396.047339 |
| CLogP | 1.4037 |
| CLogS | -4.687 |
| H Acceptors | 4 |
| H Donors | 3 |
| TotalSurfaceArea | 261.35 |
| Relative PSA | 0.1974 |
| PolarSurfaceArea | 65.12 |
| Druglikeness | -5.9685 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 1-[(Z)-1-bromo-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid | 2 - 1-[(Z)-1-bromo-2-phenylethenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
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