ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)

C142H148BBrN4O10P4PdS2 — CID 158079375

IUPACethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1.CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(Br)cc1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O4S.C26H32BrNO3S.4C18H15P.C12H18BNO3.Pd/c1-8-38-30(36)32(5,6)18-27-29(39-31(2,3)4)25-17-24(35)14-15-26(25)34(27)20-21-9-11-22(12-10-21)23-13-16-28(37-7)33-19-23;1-7-31-24(30)26(5,6)15-22-23(32-25(2,3)4)20-14-19(29)12-13-21(20)28(22)16-17-8-10-18(27)11-9-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9;/h9-17,19,35H,8,18,20H2,1-7H3;8-14,29H,7,15-16H2,1-6H3;4*1-15H;6-8H,1-5H3;
InChIKeyFMTMJGUDGTVAHH-UHFFFAOYSA-N
MW2455.93 g/mol
LogP29.83
Rot. Bonds30

About ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)

ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (PubChem CID 158079375) has the molecular formula C142H148BBrN4O10P4PdS2 and a molecular weight of 2455.93 g/mol. Its IUPAC name is ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nameethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
PubChem CID158079375
Molecular FormulaC142H148BBrN4O10P4PdS2
Molecular Weight2455.93 g/mol
Exact Mass2452.79
IUPAC Nameethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)
SMILESCCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1.CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(Br)cc1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O4S.C26H32BrNO3S.4C18H15P.C12H18BNO3.Pd/c1-8-38-30(36)32(5,6)18-27-29(39-31(2,3)4)25-17-24(35)14-15-26(25)34(27)20-21-9-11-22(12-10-21)23-13-16-28(37-7)33-19-23;1-7-31-24(30)26(5,6)15-22-23(32-25(2,3)4)20-14-19(29)12-13-21(20)28(22)16-17-8-10-18(27)11-9-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9;/h9-17,19,35H,8,18,20H2,1-7H3;8-14,29H,7,15-16H2,1-6H3;4*1-15H;6-8H,1-5H3;
InChIKeyFMTMJGUDGTVAHH-UHFFFAOYSA-N
XLogP29.83
TPSA165.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002455.93
LogP ≤ 529.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) (CID 158079375) is ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(-c2ccc(OC)nc2)cc1.CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(Br)cc1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.[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 ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
The InChIKey is FMTMJGUDGTVAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4S.C26H32BrNO3S.4C18H15P.C12H18BNO3.Pd/c1-8-38-30(36)32(5,6)18-27-29(39-31(2,3)4)25-17-24(35)14-15-26(25)34(27)20-21-9-11-22(12-10-21)23-13-16-28(37-7)33-19-23;1-7-31-24(30)26(5,6)15-22-23(32-25(2,3)4)20-14-19(29)12-13-21(20)28(22)16-17-8-10-18(27)11-9-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9;/h9-17,19,35H,8,18,20H2,1-7H3;8-14,29H,7,15-16H2,1-6H3;4*1-15H;6-8H,1-5H3;.
What are the key properties of ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane)?
ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2455.93 g/mol, XLogP of 29.83, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-5-hydroxy-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoate;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).