3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole

C326H330Cl2F2N78O7 — CID 160914452

IUPAC3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(C(N)=O)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccccc5OC)cn4)CC3)c2c1
InChIInChI=1S/3C28H29N7O.C28H30N6.C27H27ClN6.C27H27FN6.3C27H27N7O.C27H28N6O.C26H25ClN6.C26H25FN6/c1-30-22-9-10-26-25(16-22)20(17-31-26)6-4-5-11-34-12-14-35(15-13-34)28-32-18-21(19-33-28)23-7-2-3-8-24(23)27(29)36;1-30-24-8-9-26-25(16-24)22(17-31-26)5-2-3-10-34-11-13-35(14-12-34)28-32-18-23(19-33-28)20-6-4-7-21(15-20)27(29)36;1-30-24-9-10-26-25(16-24)22(17-31-26)4-2-3-11-34-12-14-35(15-13-34)28-32-18-23(19-33-28)20-5-7-21(8-6-20)27(29)36;1-21-7-3-4-9-25(21)23-19-31-28(32-20-23)34-15-13-33(14-16-34)12-6-5-8-22-18-30-27-11-10-24(29-2)17-26(22)27;2*1-29-24-9-10-26-25(16-24)21(17-30-26)4-2-3-11-33-12-14-34(15-13-33)27-31-18-22(19-32-27)20-5-7-23(28)8-6-20;1-29-23-7-8-25-24(15-23)21(16-30-25)6-3-9-33-10-12-34(13-11-33)27-31-17-22(18-32-27)19-4-2-5-20(14-19)26(28)35;1-29-23-8-9-25-24(15-23)21(16-30-25)3-2-10-33-11-13-34(14-12-33)27-31-17-22(18-32-27)19-4-6-20(7-5-19)26(28)35;1-29-21-8-9-25-24(15-21)19(16-30-25)5-4-10-33-11-13-34(14-12-33)27-31-17-20(18-32-27)22-6-2-3-7-23(22)26(28)35;1-28-22-9-10-25-24(16-22)20(17-29-25)6-5-11-32-12-14-33(15-13-32)27-30-18-21(19-31-27)23-7-3-4-8-26(23)34-2;2*1-28-23-8-9-25-24(15-23)20(16-29-25)3-2-10-32-11-13-33(14-12-32)26-30-17-21(18-31-26)19-4-6-22(27)7-5-19/h2-3,7-10,16-19,31H,4-6,11-15H2,(H2,29,36);4,6-9,15-19,31H,2-3,5,10-14H2,(H2,29,36);5-10,16-19,31H,2-4,11-15H2,(H2,29,36);3-4,7,9-11,17-20,30H,5-6,8,12-16H2,1H3;2*5-10,16-19,30H,2-4,11-15H2;2,4-5,7-8,14-18,30H,3,6,9-13H2,(H2,28,35);4-9,15-18,30H,2-3,10-14H2,(H2,28,35);2-3,6-9,15-18,30H,4-5,10-14H2,(H2,28,35);3-4,7-10,16-19,29H,5-6,11-15H2,2H3;2*4-9,15-18,29H,2-3,10-14H2
InChIKeySRFJJHCTJUBQMF-UHFFFAOYSA-N
MW5561.67 g/mol
LogP58.00
Rot. Bonds85

About 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole

3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole (PubChem CID 160914452) has the molecular formula C326H330Cl2F2N78O7 and a molecular weight of 5561.67 g/mol. Its IUPAC name is 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
PubChem CID160914452
Molecular FormulaC326H330Cl2F2N78O7
Molecular Weight5561.67 g/mol
Exact Mass5556.72
IUPAC Name3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(C(N)=O)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccccc5OC)cn4)CC3)c2c1
InChIInChI=1S/3C28H29N7O.C28H30N6.C27H27ClN6.C27H27FN6.3C27H27N7O.C27H28N6O.C26H25ClN6.C26H25FN6/c1-30-22-9-10-26-25(16-22)20(17-31-26)6-4-5-11-34-12-14-35(15-13-34)28-32-18-21(19-33-28)23-7-2-3-8-24(23)27(29)36;1-30-24-8-9-26-25(16-24)22(17-31-26)5-2-3-10-34-11-13-35(14-12-34)28-32-18-23(19-33-28)20-6-4-7-21(15-20)27(29)36;1-30-24-9-10-26-25(16-24)22(17-31-26)4-2-3-11-34-12-14-35(15-13-34)28-32-18-23(19-33-28)20-5-7-21(8-6-20)27(29)36;1-21-7-3-4-9-25(21)23-19-31-28(32-20-23)34-15-13-33(14-16-34)12-6-5-8-22-18-30-27-11-10-24(29-2)17-26(22)27;2*1-29-24-9-10-26-25(16-24)21(17-30-26)4-2-3-11-33-12-14-34(15-13-33)27-31-18-22(19-32-27)20-5-7-23(28)8-6-20;1-29-23-7-8-25-24(15-23)21(16-30-25)6-3-9-33-10-12-34(13-11-33)27-31-17-22(18-32-27)19-4-2-5-20(14-19)26(28)35;1-29-23-8-9-25-24(15-23)21(16-30-25)3-2-10-33-11-13-34(14-12-33)27-31-17-22(18-32-27)19-4-6-20(7-5-19)26(28)35;1-29-21-8-9-25-24(15-21)19(16-30-25)5-4-10-33-11-13-34(14-12-33)27-31-17-20(18-32-27)22-6-2-3-7-23(22)26(28)35;1-28-22-9-10-25-24(16-22)20(17-29-25)6-5-11-32-12-14-33(15-13-32)27-30-18-21(19-31-27)23-7-3-4-8-26(23)34-2;2*1-28-23-8-9-25-24(15-23)20(16-29-25)3-2-10-32-11-13-33(14-12-32)26-30-17-21(18-31-26)19-4-6-22(27)7-5-19/h2-3,7-10,16-19,31H,4-6,11-15H2,(H2,29,36);4,6-9,15-19,31H,2-3,5,10-14H2,(H2,29,36);5-10,16-19,31H,2-4,11-15H2,(H2,29,36);3-4,7,9-11,17-20,30H,5-6,8,12-16H2,1H3;2*5-10,16-19,30H,2-4,11-15H2;2,4-5,7-8,14-18,30H,3,6,9-13H2,(H2,28,35);4-9,15-18,30H,2-3,10-14H2,(H2,28,35);2-3,6-9,15-18,30H,4-5,10-14H2,(H2,28,35);3-4,7-10,16-19,29H,5-6,11-15H2,2H3;2*4-9,15-18,29H,2-3,10-14H2
InChIKeySRFJJHCTJUBQMF-UHFFFAOYSA-N
XLogP58.00
TPSA896.69 Ų
H-Bond Donors18
H-Bond Acceptors55
Rotatable Bonds85
Heavy Atoms415
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005561.67
LogP ≤ 558.00
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1055

Analyze 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole with MolForge

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What is the IUPAC name of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole (CID 160914452) is 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole is [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccccc5C)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(C(N)=O)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccccc5C(N)=O)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccccc5OC)cn4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The InChIKey is SRFJJHCTJUBQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H29N7O.C28H30N6.C27H27ClN6.C27H27FN6.3C27H27N7O.C27H28N6O.C26H25ClN6.C26H25FN6/c1-30-22-9-10-26-25(16-22)20(17-31-26)6-4-5-11-34-12-14-35(15-13-34)28-32-18-21(19-33-28)23-7-2-3-8-24(23)27(29)36;1-30-24-8-9-26-25(16-24)22(17-31-26)5-2-3-10-34-11-13-35(14-12-34)28-32-18-23(19-33-28)20-6-4-7-21(15-20)27(29)36;1-30-24-9-10-26-25(16-24)22(17-31-26)4-2-3-11-34-12-14-35(15-13-34)28-32-18-23(19-33-28)20-5-7-21(8-6-20)27(29)36;1-21-7-3-4-9-25(21)23-19-31-28(32-20-23)34-15-13-33(14-16-34)12-6-5-8-22-18-30-27-11-10-24(29-2)17-26(22)27;2*1-29-24-9-10-26-25(16-24)21(17-30-26)4-2-3-11-33-12-14-34(15-13-33)27-31-18-22(19-32-27)20-5-7-23(28)8-6-20;1-29-23-7-8-25-24(15-23)21(16-30-25)6-3-9-33-10-12-34(13-11-33)27-31-17-22(18-32-27)19-4-2-5-20(14-19)26(28)35;1-29-23-8-9-25-24(15-23)21(16-30-25)3-2-10-33-11-13-34(14-12-33)27-31-17-22(18-32-27)19-4-6-20(7-5-19)26(28)35;1-29-21-8-9-25-24(15-21)19(16-30-25)5-4-10-33-11-13-34(14-12-33)27-31-17-20(18-32-27)22-6-2-3-7-23(22)26(28)35;1-28-22-9-10-25-24(16-22)20(17-29-25)6-5-11-32-12-14-33(15-13-32)27-30-18-21(19-31-27)23-7-3-4-8-26(23)34-2;2*1-28-23-8-9-25-24(15-23)20(16-29-25)3-2-10-32-11-13-33(14-12-32)26-30-17-21(18-31-26)19-4-6-22(27)7-5-19/h2-3,7-10,16-19,31H,4-6,11-15H2,(H2,29,36);4,6-9,15-19,31H,2-3,5,10-14H2,(H2,29,36);5-10,16-19,31H,2-4,11-15H2,(H2,29,36);3-4,7,9-11,17-20,30H,5-6,8,12-16H2,1H3;2*5-10,16-19,30H,2-4,11-15H2;2,4-5,7-8,14-18,30H,3,6,9-13H2,(H2,28,35);4-9,15-18,30H,2-3,10-14H2,(H2,28,35);2-3,6-9,15-18,30H,4-5,10-14H2,(H2,28,35);3-4,7-10,16-19,29H,5-6,11-15H2,2H3;2*4-9,15-18,29H,2-3,10-14H2.
What are the key properties of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole has a molecular weight of 5561.67 g/mol, XLogP of 58.00, 85 rotatable bonds, 18 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-isocyano-3-[3-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[4-[4-[5-(2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 160914452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).