C147H187N27O9 — CID 161406944
1-(2-aminoethyl)-3-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]urea;1-[3-butyl-5-hydroxy-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-(4-methylpiperazin-1-yl)butanoate;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 161406944) has the molecular formula C147H187N27O9 and a molecular weight of 2476.29 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]urea;1-[3-butyl-5-hydroxy-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-(4-methylpiperazin-1-yl)butanoate;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-(2-piperazin-1-ylethyl)urea.
| Compound Name | 1-(2-aminoethyl)-3-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]urea;1-[3-butyl-5-hydroxy-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-(4-methylpiperazin-1-yl)butanoate;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-(2-piperazin-1-ylethyl)urea |
|---|---|
| PubChem CID | 161406944 |
| Molecular Formula | C147H187N27O9 |
| Molecular Weight | 2476.29 g/mol |
| Exact Mass | 2474.50 |
| IUPAC Name | 1-(2-aminoethyl)-3-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]urea;1-[3-butyl-5-hydroxy-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;[3-butyl-5-(1H-indol-3-ylmethoxy)phenyl] 4-(4-methylpiperazin-1-yl)butanoate;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[3-ethyl-4-(1H-indol-3-ylmethyl)phenyl]-3-(2-piperazin-1-ylethyl)urea |
| SMILES | CCCCc1cc(NC(=O)NCCN2CCN(C)CC2)cc(O)c1Cc1c[nH]c2ccccc12.CCCCc1cc(OCc2c[nH]c3ccccc23)cc(OC(=O)CCCN2CCN(C)CC2)c1.CCc1cc(NC(=O)NCCN)ccc1Cc1c[nH]c2ccccc12.CCc1cc(NC(=O)NCCN2CCN(C)CC2)ccc1Cc1c[nH]c2ccccc12.CCc1cc(NC(=O)NCCN2CCNCC2)ccc1Cc1c[nH]c2ccccc12.CCc1cc(NC(=O)NCCc2cnc[nH]2)ccc1Cc1c[nH]c2ccccc12 |
| InChI | InChI=1S/C28H37N3O3.C27H37N5O2.C25H33N5O.C24H31N5O.C23H25N5O.C20H24N4O/c1-3-4-8-22-17-24(33-21-23-20-29-27-10-6-5-9-26(23)27)19-25(18-22)34-28(32)11-7-12-31-15-13-30(2)14-16-31;1-3-4-7-20-16-22(30-27(34)28-10-11-32-14-12-31(2)13-15-32)18-26(33)24(20)17-21-19-29-25-9-6-5-8-23(21)25;1-3-19-17-22(28-25(31)26-10-11-30-14-12-29(2)13-15-30)9-8-20(19)16-21-18-27-24-7-5-4-6-23(21)24;1-2-18-16-21(28-24(30)26-11-14-29-12-9-25-10-13-29)8-7-19(18)15-20-17-27-23-6-4-3-5-22(20)23;1-2-16-12-19(28-23(29)25-10-9-20-14-24-15-27-20)8-7-17(16)11-18-13-26-22-6-4-3-5-21(18)22;1-2-14-12-17(24-20(25)22-10-9-21)8-7-15(14)11-16-13-23-19-6-4-3-5-18(16)19/h5-6,9-10,17-20,29H,3-4,7-8,11-16,21H2,1-2H3;5-6,8-9,16,18-19,29,33H,3-4,7,10-15,17H2,1-2H3,(H2,28,30,34);4-9,17-18,27H,3,10-16H2,1-2H3,(H2,26,28,31);3-8,16-17,25,27H,2,9-15H2,1H3,(H2,26,28,30);3-8,12-15,26H,2,9-11H2,1H3,(H,24,27)(H2,25,28,29);3-8,12-13,23H,2,9-11,21H2,1H3,(H2,22,24,25) |
| InChIKey | VUYUPXNKUDOVQO-UHFFFAOYSA-N |
| XLogP | 24.05 |
| TPSA | 445.56 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 183 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2476.29 |
| LogP ≤ 5 | 24.05 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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