A1CPC
Summary
| Name: | 3-(3-hydroxypropyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one |
| Formula: | C13 H13 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 243.261 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-(3-hydroxypropyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one |
| OpenEye OEToolkits | 3.1.0.0 | 3-(3-oxidanylpropyl)-5~{H}-pyrimido[5,4-b]indol-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1c2[NH]c3ccccc3c2N=CN1CCCO |
| InChI | InChI | 1.06 | InChI=1S/C13H13N3O2/c17-7-3-6-16-8-14-11-9-4-1-2-5-10(9)15-12(11)13(16)18/h1-2,4-5,8,15,17H,3,6-7H2 |
| InChIKey | InChI | 1.06 | FLCYFBAUXNVXNV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCN1C=Nc2c([nH]c3ccccc23)C1=O |
| SMILES | CACTVS | 3.385 | OCCCN1C=Nc2c([nH]c3ccccc23)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3c([nH]2)C(=O)N(C=N3)CCCO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3c([nH]2)C(=O)N(C=N3)CCCO |
