C168H195N25O — CID 160593777
N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-3-methylaniline;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline;bis(N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine);N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine (PubChem CID 160593777) has the molecular formula C168H195N25O and a molecular weight of 2580.58 g/mol. Its IUPAC name is N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-3-methylaniline;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline;bis(N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine);N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine.
| Compound Name | N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-3-methylaniline;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline;bis(N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine);N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine |
|---|---|
| PubChem CID | 160593777 |
| Molecular Formula | C168H195N25O |
| Molecular Weight | 2580.58 g/mol |
| Exact Mass | 2578.60 |
| IUPAC Name | N-[3-[5-[(benzylamino)methyl]-1-ethylindol-2-yl]prop-2-ynyl]-3-methylaniline;N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline;bis(N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine);N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[3-[1-ethyl-5-[(oxan-4-ylamino)methyl]indol-2-yl]prop-2-ynyl]-6-methylpyridin-3-amine |
| SMILES | CCN(CC)Cc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC.CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CNC)ccc21.CCn1c(C#CCNc2ccc(C)cc2)cc2cc(CNC3CCN(C)CC3)ccc21.CCn1c(C#CCNc2ccc(C)nc2)cc2cc(CNC)ccc21.CCn1c(C#CCNc2ccc(C)nc2)cc2cc(CNC)ccc21.CCn1c(C#CCNc2ccc(C)nc2)cc2cc(CNC3CCOCC3)ccc21.CCn1c(C#CCNc2cccc(C)c2)cc2cc(CNCc3ccccc3)ccc21 |
| InChI | InChI=1S/C28H29N3.C27H34N4.C25H30N4O.C24H29N3.C22H25N3.2C21H24N4/c1-3-31-27(13-8-16-30-26-12-7-9-22(2)17-26)19-25-18-24(14-15-28(25)31)21-29-20-23-10-5-4-6-11-23;1-4-31-26(6-5-15-28-24-10-7-21(2)8-11-24)19-23-18-22(9-12-27(23)31)20-29-25-13-16-30(3)17-14-25;1-3-29-24(5-4-12-26-23-8-6-19(2)27-18-23)16-21-15-20(7-9-25(21)29)17-28-22-10-13-30-14-11-22;1-4-26(5-2)19-20-14-15-24-21(17-20)18-23(27(24)6-3)13-10-16-25-22-11-8-7-9-12-22;1-4-25-21(6-5-13-24-20-10-7-17(2)8-11-20)15-19-14-18(16-23-3)9-12-22(19)25;2*1-4-25-20(6-5-11-23-19-9-7-16(2)24-15-19)13-18-12-17(14-22-3)8-10-21(18)25/h4-7,9-12,14-15,17-19,29-30H,3,16,20-21H2,1-2H3;7-12,18-19,25,28-29H,4,13-17,20H2,1-3H3;6-9,15-16,18,22,26,28H,3,10-14,17H2,1-2H3;7-9,11-12,14-15,17-18,25H,4-6,16,19H2,1-3H3;7-12,14-15,23-24H,4,13,16H2,1-3H3;2*7-10,12-13,15,22-23H,4,11,14H2,1-3H3 |
| InChIKey | RDJBCBDBCYBLIB-UHFFFAOYSA-N |
| XLogP | 30.65 |
| TPSA | 245.28 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2580.58 |
| LogP ≤ 5 | 30.65 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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