5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one

C120H141F9N10O14S3 — CID 158636333

IUPAC5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc(NC2CCN(C)CC2)c2c(c1)C(=O)C(Cc1ccc(SC(F)(F)F)cc1)C2.COc1cc2c(c(N3CCC(C)CC3)c1OC)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(c(N3CCC(C)CC3)c1OC)CC(Cc1ncccc1C)C2=O.COc1cc2c(c(N3CCN(C)CC3)c1OC)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(c(N3CCN(C)CC3)c1OC)CC(Cc1ncccc1C)C2=O
InChIInChI=1S/C25H28F3NO3S.C24H27F3N2O3S.C24H27F3N2O2S.C24H30N2O3.C23H29N3O3/c1-15-8-10-29(11-9-15)22-19-13-17(23(30)20(19)14-21(31-2)24(22)32-3)12-16-4-6-18(7-5-16)33-25(26,27)28;1-28-8-10-29(11-9-28)21-18-13-16(22(30)19(18)14-20(31-2)23(21)32-3)12-15-4-6-17(7-5-15)33-24(25,26)27;1-29-9-7-17(8-10-29)28-22-14-18(31-2)13-21-20(22)12-16(23(21)30)11-15-3-5-19(6-4-15)32-24(25,26)27;1-15-7-10-26(11-8-15)22-18-12-17(13-20-16(2)6-5-9-25-20)23(27)19(18)14-21(28-3)24(22)29-4;1-15-6-5-7-24-19(15)13-16-12-17-18(22(16)27)14-20(28-3)23(29-4)21(17)26-10-8-25(2)9-11-26/h4-7,14-15,17H,8-13H2,1-3H3;4-7,14,16H,8-13H2,1-3H3;3-6,13-14,16-17,28H,7-12H2,1-2H3;5-6,9,14-15,17H,7-8,10-13H2,1-4H3;5-7,14,16H,8-13H2,1-4H3
InChIKeyHZUXFLNSWHNJNE-UHFFFAOYSA-N
MW2214.69 g/mol
LogP23.22
Rot. Bonds28

About 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one

5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one (PubChem CID 158636333) has the molecular formula C120H141F9N10O14S3 and a molecular weight of 2214.69 g/mol. Its IUPAC name is 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one
PubChem CID158636333
Molecular FormulaC120H141F9N10O14S3
Molecular Weight2214.69 g/mol
Exact Mass2212.96
IUPAC Name5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc(NC2CCN(C)CC2)c2c(c1)C(=O)C(Cc1ccc(SC(F)(F)F)cc1)C2.COc1cc2c(c(N3CCC(C)CC3)c1OC)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(c(N3CCC(C)CC3)c1OC)CC(Cc1ncccc1C)C2=O.COc1cc2c(c(N3CCN(C)CC3)c1OC)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(c(N3CCN(C)CC3)c1OC)CC(Cc1ncccc1C)C2=O
InChIInChI=1S/C25H28F3NO3S.C24H27F3N2O3S.C24H27F3N2O2S.C24H30N2O3.C23H29N3O3/c1-15-8-10-29(11-9-15)22-19-13-17(23(30)20(19)14-21(31-2)24(22)32-3)12-16-4-6-18(7-5-16)33-25(26,27)28;1-28-8-10-29(11-9-28)21-18-13-16(22(30)19(18)14-20(31-2)23(21)32-3)12-15-4-6-17(7-5-15)33-24(25,26)27;1-29-9-7-17(8-10-29)28-22-14-18(31-2)13-21-20(22)12-16(23(21)30)11-15-3-5-19(6-4-15)32-24(25,26)27;1-15-7-10-26(11-8-15)22-18-12-17(13-20-16(2)6-5-9-25-20)23(27)19(18)14-21(28-3)24(22)29-4;1-15-6-5-7-24-19(15)13-16-12-17-18(22(16)27)14-20(28-3)23(29-4)21(17)26-10-8-25(2)9-11-26/h4-7,14-15,17H,8-13H2,1-3H3;4-7,14,16H,8-13H2,1-3H3;3-6,13-14,16-17,28H,7-12H2,1-2H3;5-6,9,14-15,17H,7-8,10-13H2,1-4H3;5-7,14,16H,8-13H2,1-4H3
InChIKeyHZUXFLNSWHNJNE-UHFFFAOYSA-N
XLogP23.22
TPSA228.91 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002214.69
LogP ≤ 523.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one (CID 158636333) is 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one is COc1cc(NC2CCN(C)CC2)c2c(c1)C(=O)C(Cc1ccc(SC(F)(F)F)cc1)C2.COc1cc2c(c(N3CCC(C)CC3)c1OC)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(c(N3CCC(C)CC3)c1OC)CC(Cc1ncccc1C)C2=O.COc1cc2c(c(N3CCN(C)CC3)c1OC)CC(Cc1ccc(SC(F)(F)F)cc1)C2=O.COc1cc2c(c(N3CCN(C)CC3)c1OC)CC(Cc1ncccc1C)C2=O.
What is the InChIKey of 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is HZUXFLNSWHNJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3S.C24H27F3N2O3S.C24H27F3N2O2S.C24H30N2O3.C23H29N3O3/c1-15-8-10-29(11-9-15)22-19-13-17(23(30)20(19)14-21(31-2)24(22)32-3)12-16-4-6-18(7-5-16)33-25(26,27)28;1-28-8-10-29(11-9-28)21-18-13-16(22(30)19(18)14-20(31-2)23(21)32-3)12-15-4-6-17(7-5-15)33-24(25,26)27;1-29-9-7-17(8-10-29)28-22-14-18(31-2)13-21-20(22)12-16(23(21)30)11-15-3-5-19(6-4-15)32-24(25,26)27;1-15-7-10-26(11-8-15)22-18-12-17(13-20-16(2)6-5-9-25-20)23(27)19(18)14-21(28-3)24(22)29-4;1-15-6-5-7-24-19(15)13-16-12-17-18(22(16)27)14-20(28-3)23(29-4)21(17)26-10-8-25(2)9-11-26/h4-7,14-15,17H,8-13H2,1-3H3;4-7,14,16H,8-13H2,1-3H3;3-6,13-14,16-17,28H,7-12H2,1-2H3;5-6,9,14-15,17H,7-8,10-13H2,1-4H3;5-7,14,16H,8-13H2,1-4H3.
What are the key properties of 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 2214.69 g/mol, XLogP of 23.22, 28 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroinden-1-one;5,6-dimethoxy-4-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one;6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 158636333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).