![benzoic acid, 2-[[(3-cyano-1-methyl-1H-indol-2-yl)methyl]amino]-](/api/spectrum/7fleCykB4ZY/structure.png?h=300&w=458 "benzoic acid, 2-[[(3-cyano-1-methyl-1H-indol-2-yl)methyl]amino]-")
| SpectraBase Compound ID | sQzpqjn2MR |
|---|---|
| InChI | InChI=1S/C18H15N3O2/c1-21-16-9-5-3-6-12(16)14(10-19)17(21)11-20-15-8-4-2-7-13(15)18(22)23/h2-9,20H,11H2,1H3,(H,22,23) |
| InChIKey | AHAFGDDLACCRPS-UHFFFAOYSA-N |
| Mol Weight | 305.34 g/mol |
| Molecular Formula | C18H15N3O2 |
| Exact Mass | 305.116427 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7fleCykB4ZY |
|---|---|
| Name | Benzoic acid, 2-[[(3-cyano-1-methyl-1H-indol-2-yl)methyl]amino]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 305.116426733 u |
| Formula | C18H15N3O2 |
| InChI | InChI=1S/C18H15N3O2/c1-21-16-9-5-3-6-12(16)14(10-19)17(21)11-20-15-8-4-2-7-13(15)18(22)23/h2-9,20H,11H2,1H3,(H,22,23) |
| InChIKey | AHAFGDDLACCRPS-UHFFFAOYSA-N |
| SMILES | N(CC1=C(C=2C(=CC=CC2)N1C)C#N)C1=C(C(=O)O)C=CC=C1 |