C114H107Cl5N14O17 — CID 159482014
tert-butyl 2-(6-aminoindol-1-yl)acetate;tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate;3-chloro-1H-indole-2-carboxylic acid;2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetic acid;ethyl 3-chloro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate (PubChem CID 159482014) has the molecular formula C114H107Cl5N14O17 and a molecular weight of 2122.46 g/mol. Its IUPAC name is tert-butyl 2-(6-aminoindol-1-yl)acetate;tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate;3-chloro-1H-indole-2-carboxylic acid;2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetic acid;ethyl 3-chloro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate.
| Compound Name | tert-butyl 2-(6-aminoindol-1-yl)acetate;tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate;3-chloro-1H-indole-2-carboxylic acid;2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetic acid;ethyl 3-chloro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate |
|---|---|
| PubChem CID | 159482014 |
| Molecular Formula | C114H107Cl5N14O17 |
| Molecular Weight | 2122.46 g/mol |
| Exact Mass | 2118.64 |
| IUPAC Name | tert-butyl 2-(6-aminoindol-1-yl)acetate;tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate;3-chloro-1H-indole-2-carboxylic acid;2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetic acid;ethyl 3-chloro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate |
| SMILES | CC(C)(C)OC(=O)Cn1ccc2ccc(N)cc21.CC(C)(C)OC(=O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21.CC(C)(C)OC(=O)Cn1ccc2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc21.CCOC(=O)c1[nH]c2ccccc2c1Cl.CCOC(=O)c1cc2ccccc2[nH]1.O=C(O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21.O=C(O)c1[nH]c2ccccc2c1Cl |
| InChI | InChI=1S/C25H24ClN3O3.C23H22ClN3O3.C21H16ClN3O3.C14H18N2O2.C11H10ClNO2.C11H11NO2.C9H6ClNO2/c1-25(2,3)32-21(30)15-27-11-10-16-8-9-17(14-20(16)27)28-12-13-29-19-7-5-4-6-18(19)22(26)23(29)24(28)31;1-23(2,3)30-19(28)13-27-11-10-14-8-9-15(12-18(14)27)25-22(29)21-20(24)16-6-4-5-7-17(16)26-21;22-19-15-3-1-2-4-16(15)25-10-9-24(21(28)20(19)25)14-6-5-13-7-8-23(12-18(26)27)17(13)11-14;1-14(2,3)18-13(17)9-16-7-6-10-4-5-11(15)8-12(10)16;1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h4-11,14H,12-13,15H2,1-3H3;4-12,26H,13H2,1-3H3,(H,25,29);1-8,11H,9-10,12H2,(H,26,27);4-8H,9,15H2,1-3H3;3-6,13H,2H2,1H3;3-7,12H,2H2,1H3;1-4,11H,(H,12,13) |
| InChIKey | LXCSERBVRZWPTR-UHFFFAOYSA-N |
| XLogP | 25.04 |
| TPSA | 394.58 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2122.46 |
| LogP ≤ 5 | 25.04 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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