2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone

C250H306F12N34O31S6 — CID 161120120

IUPAC2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N(C)C)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N(CCO)CCO)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N4CCOCC4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCC(N)=O)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCCN(C)C)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCCOC)cccc21.COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F
InChIInChI=1S/C31H39F4N5O3.C31H42N4O5S.C31H40N4O4S.C29H33F4N3O2.C29H38N4O3S.C27H27F4N3O3.C25H32N4O3S.C24H29N3O4S.C23H26N4O4S/c1-30(2,3)29-15-28(43-4)26(16-37-29)36-9-5-6-22-14-24-25(12-20(32)13-27(24)40(22)19-31(33,34)35)38-21-7-10-39(11-8-21)17-23(42)18-41;1-4-35-25(7-6-16-32-29-15-14-26(41(3,38)39)22-31(29)40-2)21-27-28(8-5-9-30(27)35)33-23-10-12-24(13-11-23)34(17-19-36)18-20-37;1-4-35-25(7-6-16-32-29-15-14-26(40(3,36)37)22-31(29)38-2)21-27-28(8-5-9-30(27)35)33-23-10-12-24(13-11-23)34-17-19-39-20-18-34;1-28(2,3)19-7-8-24(27(14-19)37-4)34-11-5-6-22-17-23-25(35-21-9-12-38-13-10-21)15-20(30)16-26(23)36(22)18-29(31,32)33;1-6-33-23(9-8-18-30-27-17-16-24(37(5,34)35)20-29(27)36-4)19-25-26(10-7-11-28(25)33)31-21-12-14-22(15-13-21)32(2)3;1-17(35)18-5-6-23(26(12-18)36-2)32-9-3-4-21-15-22-24(33-20-7-10-37-11-8-20)13-19(28)14-25(22)34(21)16-27(29,30)31;1-6-29-19(17-21-22(10-7-11-24(21)29)27-15-16-28(2)3)9-8-14-26-23-13-12-20(33(5,30)31)18-25(23)32-4;1-5-27-18(16-20-21(26-14-15-30-2)9-6-10-23(20)27)8-7-13-25-22-12-11-19(32(4,28)29)17-24(22)31-3;1-4-27-16(13-18-19(26-15-23(24)28)8-5-9-21(18)27)7-6-12-25-20-11-10-17(32(3,29)30)14-22(20)31-2/h12-16,21,23,36,38,41-42H,7-11,17-19H2,1-4H3;5,8-9,14-15,21-24,32-33,36-37H,4,10-13,16-20H2,1-3H3;5,8-9,14-15,21-24,32-33H,4,10-13,16-20H2,1-3H3;7-8,14-17,21,34-35H,9-13,18H2,1-4H3;7,10-11,16-17,19-22,30-31H,6,12-15,18H2,1-5H3;5-6,12-15,20,32-33H,7-11,16H2,1-2H3;7,10-13,17-18,26-27H,6,14-16H2,1-5H3;6,9-12,16-17,25-26H,5,13-15H2,1-4H3;5,8-11,13-14,25-26H,4,12,15H2,1-3H3,(H2,24,28)
InChIKeyUKVLLGXCIGWRBK-UHFFFAOYSA-N
MW4703.78 g/mol
LogP39.55
Rot. Bonds76

About 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone

2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone (PubChem CID 161120120) has the molecular formula C250H306F12N34O31S6 and a molecular weight of 4703.78 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
PubChem CID161120120
Molecular FormulaC250H306F12N34O31S6
Molecular Weight4703.78 g/mol
Exact Mass4700.15
IUPAC Name2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
SMILESCCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N(C)C)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N(CCO)CCO)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N4CCOCC4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCC(N)=O)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCCN(C)C)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCCOC)cccc21.COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F
InChIInChI=1S/C31H39F4N5O3.C31H42N4O5S.C31H40N4O4S.C29H33F4N3O2.C29H38N4O3S.C27H27F4N3O3.C25H32N4O3S.C24H29N3O4S.C23H26N4O4S/c1-30(2,3)29-15-28(43-4)26(16-37-29)36-9-5-6-22-14-24-25(12-20(32)13-27(24)40(22)19-31(33,34)35)38-21-7-10-39(11-8-21)17-23(42)18-41;1-4-35-25(7-6-16-32-29-15-14-26(41(3,38)39)22-31(29)40-2)21-27-28(8-5-9-30(27)35)33-23-10-12-24(13-11-23)34(17-19-36)18-20-37;1-4-35-25(7-6-16-32-29-15-14-26(40(3,36)37)22-31(29)38-2)21-27-28(8-5-9-30(27)35)33-23-10-12-24(13-11-23)34-17-19-39-20-18-34;1-28(2,3)19-7-8-24(27(14-19)37-4)34-11-5-6-22-17-23-25(35-21-9-12-38-13-10-21)15-20(30)16-26(23)36(22)18-29(31,32)33;1-6-33-23(9-8-18-30-27-17-16-24(37(5,34)35)20-29(27)36-4)19-25-26(10-7-11-28(25)33)31-21-12-14-22(15-13-21)32(2)3;1-17(35)18-5-6-23(26(12-18)36-2)32-9-3-4-21-15-22-24(33-20-7-10-37-11-8-20)13-19(28)14-25(22)34(21)16-27(29,30)31;1-6-29-19(17-21-22(10-7-11-24(21)29)27-15-16-28(2)3)9-8-14-26-23-13-12-20(33(5,30)31)18-25(23)32-4;1-5-27-18(16-20-21(26-14-15-30-2)9-6-10-23(20)27)8-7-13-25-22-12-11-19(32(4,28)29)17-24(22)31-3;1-4-27-16(13-18-19(26-15-23(24)28)8-5-9-21(18)27)7-6-12-25-20-11-10-17(32(3,29)30)14-22(20)31-2/h12-16,21,23,36,38,41-42H,7-11,17-19H2,1-4H3;5,8-9,14-15,21-24,32-33,36-37H,4,10-13,16-20H2,1-3H3;5,8-9,14-15,21-24,32-33H,4,10-13,16-20H2,1-3H3;7-8,14-17,21,34-35H,9-13,18H2,1-4H3;7,10-11,16-17,19-22,30-31H,6,12-15,18H2,1-5H3;5-6,12-15,20,32-33H,7-11,16H2,1-2H3;7,10-13,17-18,26-27H,6,14-16H2,1-5H3;6,9-12,16-17,25-26H,5,13-15H2,1-4H3;5,8-11,13-14,25-26H,4,12,15H2,1-3H3,(H2,24,28)
InChIKeyUKVLLGXCIGWRBK-UHFFFAOYSA-N
XLogP39.55
TPSA755.91 Ų
H-Bond Donors23
H-Bond Acceptors64
Rotatable Bonds76
Heavy Atoms333
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004703.78
LogP ≤ 539.55
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1064

Analyze 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?
The IUPAC name of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone (CID 161120120) is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?
The canonical SMILES for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone is CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N(C)C)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N(CCO)CCO)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NC3CCC(N4CCOCC4)CC3)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCC(N)=O)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCCN(C)C)cccc21.CCn1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)cc2c(NCCOC)cccc21.COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?
The InChIKey is UKVLLGXCIGWRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N5O3.C31H42N4O5S.C31H40N4O4S.C29H33F4N3O2.C29H38N4O3S.C27H27F4N3O3.C25H32N4O3S.C24H29N3O4S.C23H26N4O4S/c1-30(2,3)29-15-28(43-4)26(16-37-29)36-9-5-6-22-14-24-25(12-20(32)13-27(24)40(22)19-31(33,34)35)38-21-7-10-39(11-8-21)17-23(42)18-41;1-4-35-25(7-6-16-32-29-15-14-26(41(3,38)39)22-31(29)40-2)21-27-28(8-5-9-30(27)35)33-23-10-12-24(13-11-23)34(17-19-36)18-20-37;1-4-35-25(7-6-16-32-29-15-14-26(40(3,36)37)22-31(29)38-2)21-27-28(8-5-9-30(27)35)33-23-10-12-24(13-11-23)34-17-19-39-20-18-34;1-28(2,3)19-7-8-24(27(14-19)37-4)34-11-5-6-22-17-23-25(35-21-9-12-38-13-10-21)15-20(30)16-26(23)36(22)18-29(31,32)33;1-6-33-23(9-8-18-30-27-17-16-24(37(5,34)35)20-29(27)36-4)19-25-26(10-7-11-28(25)33)31-21-12-14-22(15-13-21)32(2)3;1-17(35)18-5-6-23(26(12-18)36-2)32-9-3-4-21-15-22-24(33-20-7-10-37-11-8-20)13-19(28)14-25(22)34(21)16-27(29,30)31;1-6-29-19(17-21-22(10-7-11-24(21)29)27-15-16-28(2)3)9-8-14-26-23-13-12-20(33(5,30)31)18-25(23)32-4;1-5-27-18(16-20-21(26-14-15-30-2)9-6-10-23(20)27)8-7-13-25-22-12-11-19(32(4,28)29)17-24(22)31-3;1-4-27-16(13-18-19(26-15-23(24)28)8-5-9-21(18)27)7-6-12-25-20-11-10-17(32(3,29)30)14-22(20)31-2/h12-16,21,23,36,38,41-42H,7-11,17-19H2,1-4H3;5,8-9,14-15,21-24,32-33,36-37H,4,10-13,16-20H2,1-3H3;5,8-9,14-15,21-24,32-33H,4,10-13,16-20H2,1-3H3;7-8,14-17,21,34-35H,9-13,18H2,1-4H3;7,10-11,16-17,19-22,30-31H,6,12-15,18H2,1-5H3;5-6,12-15,20,32-33H,7-11,16H2,1-2H3;7,10-13,17-18,26-27H,6,14-16H2,1-5H3;6,9-12,16-17,25-26H,5,13-15H2,1-4H3;5,8-11,13-14,25-26H,4,12,15H2,1-3H3,(H2,24,28).
What are the key properties of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?
2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone has a molecular weight of 4703.78 g/mol, XLogP of 39.55, 76 rotatable bonds, 23 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-ethyl-N-(2-methoxyethyl)-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-amine;2-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]acetamide;2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]-(2-hydroxyethyl)amino]ethanol;1-N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]-N',N'-dimethylethane-1,2-diamine;1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(4-morpholin-4-ylcyclohexyl)indol-4-amine;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 161120120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).