EKP
Summary
| Name: | 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid |
| Formula: | C33 H36 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 508.651 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[4-[[5-[[(1~{R})-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]phenyl]-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C)(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | DVWSHWWLAFDNHD-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C)(C)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C)(C)C(=O)O)C |
