3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)

C128H129F6IN10O10P4PdS2 — CID 167545782

IUPAC3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(S(N)(=O)=O)cc1O.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2O)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H34F3N5O5S.C19H25F3IN3O2.4C18H15P.C9H10N2O3S.Pd/c1-41-17-21(37)16-35-12-9-19(10-13-35)34-24-5-2-6-26-23(24)14-20(36(26)18-28(29,30)31)4-3-11-33-25-8-7-22(15-27(25)38)42(32,39)40;1-28-11-14(27)10-25-7-5-13(6-8-25)24-16-3-2-4-17-15(16)9-18(23)26(17)12-19(20,21)22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-11-8-4-3-7(6-9(8)12)15(10,13)14;/h2,5-8,14-15,19,21,33-34,37-38H,9-13,16-18H2,1H3,(H2,32,39,40);2-4,9,13-14,24,27H,5-8,10-12H2,1H3;4*1-15H;1,3-4,6,11-12H,5H2,(H2,10,13,14);
InChIKeyBTQNZZUDCYCNKE-UHFFFAOYSA-N
MW2502.84 g/mol
LogP20.46
Rot. Bonds32

About 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)

3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane) (PubChem CID 167545782) has the molecular formula C128H129F6IN10O10P4PdS2 and a molecular weight of 2502.84 g/mol. Its IUPAC name is 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)
PubChem CID167545782
Molecular FormulaC128H129F6IN10O10P4PdS2
Molecular Weight2502.84 g/mol
Exact Mass2500.63
IUPAC Name3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(S(N)(=O)=O)cc1O.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2O)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H34F3N5O5S.C19H25F3IN3O2.4C18H15P.C9H10N2O3S.Pd/c1-41-17-21(37)16-35-12-9-19(10-13-35)34-24-5-2-6-26-23(24)14-20(36(26)18-28(29,30)31)4-3-11-33-25-8-7-22(15-27(25)38)42(32,39)40;1-28-11-14(27)10-25-7-5-13(6-8-25)24-16-3-2-4-17-15(16)9-18(23)26(17)12-19(20,21)22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-11-8-4-3-7(6-9(8)12)15(10,13)14;/h2,5-8,14-15,19,21,33-34,37-38H,9-13,16-18H2,1H3,(H2,32,39,40);2-4,9,13-14,24,27H,5-8,10-12H2,1H3;4*1-15H;1,3-4,6,11-12H,5H2,(H2,10,13,14);
InChIKeyBTQNZZUDCYCNKE-UHFFFAOYSA-N
XLogP20.46
TPSA284.16 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002502.84
LogP ≤ 520.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane) (CID 167545782) is 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane) is C#CCNc1ccc(S(N)(=O)=O)cc1O.COCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2O)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)?
The InChIKey is BTQNZZUDCYCNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5S.C19H25F3IN3O2.4C18H15P.C9H10N2O3S.Pd/c1-41-17-21(37)16-35-12-9-19(10-13-35)34-24-5-2-6-26-23(24)14-20(36(26)18-28(29,30)31)4-3-11-33-25-8-7-22(15-27(25)38)42(32,39)40;1-28-11-14(27)10-25-7-5-13(6-8-25)24-16-3-2-4-17-15(16)9-18(23)26(17)12-19(20,21)22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-11-8-4-3-7(6-9(8)12)15(10,13)14;/h2,5-8,14-15,19,21,33-34,37-38H,9-13,16-18H2,1H3,(H2,32,39,40);2-4,9,13-14,24,27H,5-8,10-12H2,1H3;4*1-15H;1,3-4,6,11-12H,5H2,(H2,10,13,14);.
What are the key properties of 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane)?
3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2502.84 g/mol, XLogP of 20.46, 32 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[3-[4-[[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide;3-hydroxy-4-(prop-2-ynylamino)benzenesulfonamide;1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167545782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).