1-(3-bromophenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
Formula:C21H18N3O2Br
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
1-(3-bromophenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide is a drug-like molecule.
| MolName | 1-(3-bromophenyl)-N-(3-hydroxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide |
| MolecularFormula | C21H18N3O2Br |
| Smiles | OCCCNC(c(nc1-c2cccc(Br)c2)cc2c1[nH]c1c2cccc1)=O |
| InChI | InChI=1S/C21H18BrN3O2/c22-14-6-3-5-13(11-14)19-20-16(15-7-1-2-8-17(15)24-20)12-18(25-19)21(27)23-9-4-10-26/h1-3,5-8,11-12,24,26H,4,9-10H2,(H,23,27) |
| InChIK | KEARPJKGHPLKQN-UHFFFAOYSA-N |
| TotalMolweight | 424.297 |
| Molweight | 424.297 |
| MonoisotopicMass | 423.058238 |
| CLogP | 3.9172 |
| CLogS | -5.551 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 286.02 |
| Relative PSA | 0.21873 |
| PolarSurfaceArea | 78.01 |
| Druglikeness | -2.2758 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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