3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

C143H184F7N25O7S6 — CID 157339787

About 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 157339787) has the molecular formula C143H184F7N25O7S6 and a molecular weight of 2690.60 g/mol. Its IUPAC name is 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

• Compound Name: 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
• PubChem CID: 157339787
• Molecular Formula: C143H184F7N25O7S6
• Molecular Weight: 2690.60 g/mol
• Exact Mass: 2688.30
• IUPAC Name: 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
• SMILES: CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)c(F)cc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)ccc12.CCCCC(CC(=O)c1cnc(N2CCOCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1nnc(CCN2CCN(C)CC2)s1)Cc1c[nH]c2ccc(F)cc12.CCCCC(CC(=O)c1nnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CN1CCN(c2ncc(C(=O)CC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)s2)CC1
• InChI: InChI=1S/C25H34FN5OS.C24H29F3N4OS.C24H30F2N4OS.C24H31FN4OS.C23H31N5OS.C23H29N3O2S/c1-3-4-5-18(14-19-17-27-22-7-6-20(26)16-21(19)22)15-23(32)25-29-28-24(33-25)8-9-31-12-10-30(2)11-13-31;1-30-9-11-31(12-10-30)23-29-16-22(33-23)21(32)14-17(5-4-8-24(25,26)27)13-18-15-28-20-7-3-2-6-19(18)20;1-3-4-5-16(10-17-14-27-21-13-20(26)19(25)12-18(17)21)11-22(31)23-15-28-24(32-23)30-8-6-29(2)7-9-30;1-3-4-5-17(12-18-15-26-21-14-19(25)6-7-20(18)21)13-22(30)23-16-27-24(31-23)29-10-8-28(2)9-11-29;1-3-4-7-17(14-18-16-24-20-9-6-5-8-19(18)20)15-21(29)22-25-26-23(30-22)28-12-10-27(2)11-13-28;1-2-3-6-17(13-18-15-24-20-8-5-4-7-19(18)20)14-21(27)22-16-25-23(29-22)26-9-11-28-12-10-26/h6-7,16-18,27H,3-5,8-15H2,1-2H3;2-3,6-7,15-17,28H,4-5,8-14H2,1H3;12-16,27H,3-11H2,1-2H3;6-7,14-17,26H,3-5,8-13H2,1-2H3;5-6,8-9,16-17,24H,3-4,7,10-15H2,1-2H3;4-5,7-8,15-17,24H,2-3,6,9-14H2,1H3
• InChIKey: BGGMPKNDGCTXCF-UHFFFAOYSA-N
• XLogP: 30.00
• TPSA: 345.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 56
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2690.60
LogP ≤ 5	30.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The IUPAC name of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (CID 157339787) is 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one.

What is the SMILES notation for 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The canonical SMILES for 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)c(F)cc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)ccc12.CCCCC(CC(=O)c1cnc(N2CCOCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1nnc(CCN2CCN(C)CC2)s1)Cc1c[nH]c2ccc(F)cc12.CCCCC(CC(=O)c1nnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CN1CCN(c2ncc(C(=O)CC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)s2)CC1.

What is the InChIKey of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The InChIKey is BGGMPKNDGCTXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5OS.C24H29F3N4OS.C24H30F2N4OS.C24H31FN4OS.C23H31N5OS.C23H29N3O2S/c1-3-4-5-18(14-19-17-27-22-7-6-20(26)16-21(19)22)15-23(32)25-29-28-24(33-25)8-9-31-12-10-30(2)11-13-31;1-30-9-11-31(12-10-30)23-29-16-22(33-23)21(32)14-17(5-4-8-24(25,26)27)13-18-15-28-20-7-3-2-6-19(18)20;1-3-4-5-16(10-17-14-27-21-13-20(26)19(25)12-18(17)21)11-22(31)23-15-28-24(32-23)30-8-6-29(2)7-9-30;1-3-4-5-17(12-18-15-26-21-14-19(25)6-7-20(18)21)13-22(30)23-16-27-24(31-23)29-10-8-28(2)9-11-29;1-3-4-7-17(14-18-16-24-20-9-6-5-8-19(18)20)15-21(29)22-25-26-23(30-22)28-12-10-27(2)11-13-28;1-2-3-6-17(13-18-15-24-20-8-5-4-7-19(18)20)14-21(27)22-16-25-23(29-22)26-9-11-28-12-10-26/h6-7,16-18,27H,3-5,8-15H2,1-2H3;2-3,6-7,15-17,28H,4-5,8-14H2,1H3;12-16,27H,3-11H2,1-2H3;6-7,14-17,26H,3-5,8-13H2,1-2H3;5-6,8-9,16-17,24H,3-4,7,10-15H2,1-2H3;4-5,7-8,15-17,24H,2-3,6,9-14H2,1H3.

What are the key properties of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 2690.60 g/mol, XLogP of 30.00, 56 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[5-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 157339787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).