1IV
Summary
| Name: | [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone |
| Formula: | C32 H30 Cl N7 O |
| Formal charge: | 0 |
| Formula weight: | 564.08 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/t26-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | IRMSFVCDJOZKRF-LITSAYRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]4C[C@@H](CN4C(=O)c5cnc6[nH]ccc6c5)n7ccnc7CN |
| SMILES | CACTVS | 3.385 | Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[CH]4C[CH](CN4C(=O)c5cnc6[nH]ccc6c5)n7ccnc7CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)cc(n2Cc3ccc(cc3)Cl)[C@H]4C[C@@H](CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN |
