C226H276N24O8S — CID 157198641
ethyl 2-[4-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynylamino]phenyl]-2-methylpropanoate;1-[4-[2-[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]ethyl]piperidin-1-yl]ethanone;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-methylprop-2-ynamide;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-phenylprop-2-ynamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-ethynylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine (PubChem CID 157198641) has the molecular formula C226H276N24O8S and a molecular weight of 3488.92 g/mol. Its IUPAC name is ethyl 2-[4-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynylamino]phenyl]-2-methylpropanoate;1-[4-[2-[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]ethyl]piperidin-1-yl]ethanone;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-methylprop-2-ynamide;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-phenylprop-2-ynamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-ethynylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine.
| Compound Name | ethyl 2-[4-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynylamino]phenyl]-2-methylpropanoate;1-[4-[2-[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]ethyl]piperidin-1-yl]ethanone;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-methylprop-2-ynamide;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-phenylprop-2-ynamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-ethynylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine |
|---|---|
| PubChem CID | 157198641 |
| Molecular Formula | C226H276N24O8S |
| Molecular Weight | 3488.92 g/mol |
| Exact Mass | 3486.16 |
| IUPAC Name | ethyl 2-[4-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynylamino]phenyl]-2-methylpropanoate;1-[4-[2-[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]ethyl]piperidin-1-yl]ethanone;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-methylprop-2-ynamide;3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]-N-phenylprop-2-ynamide;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-ethynylaniline;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;N-[3-[1-ethyl-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-6-(2-methylbut-3-yn-2-yl)pyridin-3-amine |
| SMILES | C#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCOCC4)ccc3n2CC)cn1.C#Cc1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.CCOC(=O)C(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.CCn1c(C#CC(=O)NC)cc2cc(CCC3CCN(C)CC3)ccc21.CCn1c(C#CC(=O)Nc2ccccc2)cc2cc(CCC3CCN(C)CC3)ccc21.CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CCC3CCN(C(C)=O)CC3)ccc21.CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CCC3CCN(C)CC3)ccc21.CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CCC3CCN(S(C)(=O)=O)CC3)ccc21 |
| InChI | InChI=1S/C33H43N3O2.C30H35N3O.C29H35N3O.C29H33N3.C28H35N3O2S.C28H35N3.C27H31N3O.C22H29N3O/c1-6-36-30(9-8-20-34-29-15-13-28(14-16-29)33(3,4)32(37)38-7-2)24-27-23-26(12-17-31(27)36)11-10-25-18-21-35(5)22-19-25;1-5-30(3,4)29-14-12-26(22-32-29)31-17-7-8-27-21-25-20-24(11-13-28(25)33(27)6-2)10-9-23-15-18-34-19-16-23;1-4-32-28(6-5-17-30-27-12-7-22(2)8-13-27)21-26-20-25(11-14-29(26)32)10-9-24-15-18-31(19-16-24)23(3)33;1-4-23-10-13-27(14-11-23)30-18-6-7-28-22-26-21-25(12-15-29(26)32(28)5-2)9-8-24-16-19-31(3)20-17-24;1-4-31-27(6-5-17-29-26-12-7-22(2)8-13-26)21-25-20-24(11-14-28(25)31)10-9-23-15-18-30(19-16-23)34(3,32)33;1-4-31-27(6-5-17-29-26-12-7-22(2)8-13-26)21-25-20-24(11-14-28(25)31)10-9-23-15-18-30(3)19-16-23;1-3-30-25(12-14-27(31)28-24-7-5-4-6-8-24)20-23-19-22(11-13-26(23)30)10-9-21-15-17-29(2)18-16-21;1-4-25-20(8-10-22(26)23-2)16-19-15-18(7-9-21(19)25)6-5-17-11-13-24(3)14-12-17/h12-17,23-25,34H,6-7,10-11,18-22H2,1-5H3;1,11-14,20-23,31H,6,9-10,15-19H2,2-4H3;7-8,11-14,20-21,24,30H,4,9-10,15-19H2,1-3H3;1,10-15,21-22,24,30H,5,8-9,16-20H2,2-3H3;7-8,11-14,20-21,23,29H,4,9-10,15-19H2,1-3H3;7-8,11-14,20-21,23,29H,4,9-10,15-19H2,1-3H3;4-8,11,13,19-21H,3,9-10,15-18H2,1-2H3,(H,28,31);7,9,15-17H,4-6,11-14H2,1-3H3,(H,23,26) |
| InChIKey | AQNSRAWMGPELFW-UHFFFAOYSA-N |
| XLogP | 41.74 |
| TPSA | 292.13 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 259 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3488.92 |
| LogP ≤ 5 | 41.74 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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