4AQ
Summary
| Name: | 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine |
| Formula: | C16 H19 N3 |
| Formal charge: | 0 |
| Formula weight: | 253.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine |
| OpenEye OEToolkits | 1.9.2 | 2-(1H-indol-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(CCc2c1ccccc1nc2)Cc3cccn3C |
| InChI | InChI | 1.03 | InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3 |
| InChIKey | InChI | 1.03 | JMDFJNUSALBEDM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cccc1CNCCc2c[nH]c3ccccc23 |
| SMILES | CACTVS | 3.385 | Cn1cccc1CNCCc2c[nH]c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1cccc1CNCCc2c[nH]c3c2cccc3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cn1cccc1CNCCc2c[nH]c3c2cccc3 |
