C128H120N20O23 — CID 158194959
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (PubChem CID 158194959) has the molecular formula C128H120N20O23 and a molecular weight of 2306.48 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.
| Compound Name | ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate |
|---|---|
| PubChem CID | 158194959 |
| Molecular Formula | C128H120N20O23 |
| Molecular Weight | 2306.48 g/mol |
| Exact Mass | 2304.88 |
| IUPAC Name | ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate |
| SMILES | CCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1.CCOC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.COC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)OCC)cccc23)CC1)c1ccccc1 |
| InChI | InChI=1S/C33H29N5O5.2C32H31N5O6.C31H29N5O6/c1-3-43-32(41)24-12-7-8-14-26(24)36-33(42)37-27-15-9-13-23-25(20-35-29(23)27)30(39)31(40)38-18-16-22(17-19-38)28(34-2)21-10-5-4-6-11-21;1-3-43-31(41)22-11-7-12-23(17-22)34-32(42)35-26-14-8-13-24-25(18-33-27(24)26)28(38)30(40)37-16-15-36(19-20(37)2)29(39)21-9-5-4-6-10-21;1-3-43-31(41)23-12-7-8-14-25(23)34-32(42)35-26-15-9-13-22-24(18-33-27(22)26)28(38)30(40)37-17-16-36(19-20(37)2)29(39)21-10-5-4-6-11-21;1-19-18-35(28(38)20-9-4-3-5-10-20)15-16-36(19)29(39)27(37)23-17-32-26-21(23)12-8-14-25(26)34-31(41)33-24-13-7-6-11-22(24)30(40)42-2/h4-15,20,35H,3,16-19H2,1H3,(H2,36,37,42);4-14,17-18,20,33H,3,15-16,19H2,1-2H3,(H2,34,35,42);4-15,18,20,33H,3,16-17,19H2,1-2H3,(H2,34,35,42);3-14,17,19,32H,15-16,18H2,1-2H3,(H2,33,34,41)/t;2*20-;19-/m.111/s1 |
| InChIKey | GAFPKLVBSRGBKO-SRHFCAESSA-N |
| XLogP | 19.37 |
| TPSA | 547.69 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2306.48 |
| LogP ≤ 5 | 19.37 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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