C117H109ClFN15O16 — CID 157115467
benzyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-methoxyphenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate (PubChem CID 157115467) has the molecular formula C117H109ClFN15O16 and a molecular weight of 2035.70 g/mol. Its IUPAC name is benzyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-methoxyphenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate.
| Compound Name | benzyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-methoxyphenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate |
|---|---|
| PubChem CID | 157115467 |
| Molecular Formula | C117H109ClFN15O16 |
| Molecular Weight | 2035.70 g/mol |
| Exact Mass | 2033.78 |
| IUPAC Name | benzyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;3-chloropropyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;2-fluoroethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-methoxyphenyl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;prop-1-en-2-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate |
| SMILES | C=C(C)OC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2CC)c1.CCn1c(-c2cccc(NC(=O)OCCCCl)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCCF)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCc3ccccc3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)Oc3ccc(OC)cc3)c2)c(C#N)c2ccc(OC)cc21 |
| InChI | InChI=1S/C26H23N3O4.C26H23N3O3.C22H22ClN3O3.C22H21N3O3.C21H20FN3O3/c1-4-29-24-15-21(32-3)12-13-22(24)23(16-27)25(29)17-6-5-7-18(14-17)28-26(30)33-20-10-8-19(31-2)9-11-20;1-3-29-24-15-21(31-2)12-13-22(24)23(16-27)25(29)19-10-7-11-20(14-19)28-26(30)32-17-18-8-5-4-6-9-18;1-3-26-20-13-17(28-2)8-9-18(20)19(14-24)21(26)15-6-4-7-16(12-15)25-22(27)29-11-5-10-23;1-5-25-20-12-17(27-4)9-10-18(20)19(13-23)21(25)15-7-6-8-16(11-15)24-22(26)28-14(2)3;1-3-25-19-12-16(27-2)7-8-17(19)18(13-23)20(25)14-5-4-6-15(11-14)24-21(26)28-10-9-22/h5-15H,4H2,1-3H3,(H,28,30);4-15H,3,17H2,1-2H3,(H,28,30);4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,25,27);6-12H,2,5H2,1,3-4H3,(H,24,26);4-8,11-12H,3,9-10H2,1-2H3,(H,24,26) |
| InChIKey | AHIQCHNXVPLCAF-UHFFFAOYSA-N |
| XLogP | 27.19 |
| TPSA | 390.63 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 150 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2035.70 |
| LogP ≤ 5 | 27.19 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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