4P7
Summary
| Name: | (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine |
| Synonyms: | 3-pyrrolylmethylene anabaseine |
| Formula: | C15 H15 N3 |
| Formal charge: | 0 |
| Formula weight: | 237.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine |
| OpenEye OEToolkits | 1.9.2 | 3-[(5E)-5-(1H-pyrrol-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(cnc1)C=3\C(=C\c2ccnc2)CCCN=3 |
| InChI | InChI | 1.03 | InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+ |
| InChIKey | InChI | 1.03 | LCDAAPCYCXHGRV-UKTHLTGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C1CN=C(\C(C1)=C\c2c[nH]cc2)c3cccnc3 |
| SMILES | CACTVS | 3.385 | C1CN=C(C(C1)=Cc2c[nH]cc2)c3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cnc1)C\2=NCCC/C2=C\c3cc[nH]c3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cnc1)C2=NCCCC2=Cc3cc[nH]c3 |
