ITW
Summary
| Name: | 2-[(1H-indol-3-yl)methyl]prop-2-enoic acid |
| Formula: | C12 H11 N O2 |
| Formal charge: | 0 |
| Formula weight: | 201.221 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1H-indol-3-yl)methyl]prop-2-enoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(1H-indol-3-ylmethyl)prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)\C(=C)Cc1c2c(nc1)cccc2 |
| InChI | InChI | 1.03 | InChI=1S/C12H11NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7,13H,1,6H2,(H,14,15) |
| InChIKey | InChI | 1.03 | IUWCGRQSIYXPMR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C(=C)Cc1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)C(=C)Cc1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=C(Cc1c[nH]c2c1cccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=C(Cc1c[nH]c2c1cccc2)C(=O)O |
