acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)

C170H183ClF12I3N15O9P4PdS2 — CID 167537079

IUPACacetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(=O)Cl.CC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1C.CC1CC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CCN1.CC1CC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CCN1.CCN(CC)CC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(C)=O)C(C)C3)cccc2n1CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33F3N4O4S.C18H21F3IN3O.4C18H15P.2C16H19F3IN3.C11H13NO3S.C6H15N.C2H3ClO.Pd/c1-19-15-21(12-14-35(19)20(2)37)34-25-8-5-9-27-24(25)16-22(36(27)18-29(30,31)32)7-6-13-33-26-11-10-23(41(4,38)39)17-28(26)40-3;1-11-8-13(6-7-24(11)12(2)26)23-15-4-3-5-16-14(15)9-17(22)25(16)10-18(19,20)21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-10-7-11(5-6-21-10)22-13-3-2-4-14-12(13)8-15(20)23(14)9-16(17,18)19;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-4-7(5-2)6-3;1-2(3)4;/h5,8-11,16-17,19,21,33-34H,12-15,18H2,1-4H3;3-5,9,11,13,23H,6-8,10H2,1-2H3;4*1-15H;2*2-4,8,10-11,21-22H,5-7,9H2,1H3;1,5-6,8,12H,7H2,2-3H3;4-6H2,1-3H3;1H3;
InChIKeyARSSSIYVIUPPIQ-UHFFFAOYSA-N
MW3519.02 g/mol
LogP35.27
Rot. Bonds35

About acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)

acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) (PubChem CID 167537079) has the molecular formula C170H183ClF12I3N15O9P4PdS2 and a molecular weight of 3519.02 g/mol. Its IUPAC name is acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nameacetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
PubChem CID167537079
Molecular FormulaC170H183ClF12I3N15O9P4PdS2
Molecular Weight3519.02 g/mol
Exact Mass3515.84
IUPAC Nameacetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(=O)Cl.CC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1C.CC1CC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CCN1.CC1CC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CCN1.CCN(CC)CC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(C)=O)C(C)C3)cccc2n1CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33F3N4O4S.C18H21F3IN3O.4C18H15P.2C16H19F3IN3.C11H13NO3S.C6H15N.C2H3ClO.Pd/c1-19-15-21(12-14-35(19)20(2)37)34-25-8-5-9-27-24(25)16-22(36(27)18-29(30,31)32)7-6-13-33-26-11-10-23(41(4,38)39)17-28(26)40-3;1-11-8-13(6-7-24(11)12(2)26)23-15-4-3-5-16-14(15)9-17(22)25(16)10-18(19,20)21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-10-7-11(5-6-21-10)22-13-3-2-4-14-12(13)8-15(20)23(14)9-16(17,18)19;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-4-7(5-2)6-3;1-2(3)4;/h5,8-11,16-17,19,21,33-34H,12-15,18H2,1-4H3;3-5,9,11,13,23H,6-8,10H2,1-2H3;4*1-15H;2*2-4,8,10-11,21-22H,5-7,9H2,1H3;1,5-6,8,12H,7H2,2-3H3;4-6H2,1-3H3;1H3;
InChIKeyARSSSIYVIUPPIQ-UHFFFAOYSA-N
XLogP35.27
TPSA263.63 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003519.02
LogP ≤ 535.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) (CID 167537079) is acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) is C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(=O)Cl.CC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1C.CC1CC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CCN1.CC1CC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CCN1.CCN(CC)CC.COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(C)=O)C(C)C3)cccc2n1CC(F)(F)F.[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 acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
The InChIKey is ARSSSIYVIUPPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S.C18H21F3IN3O.4C18H15P.2C16H19F3IN3.C11H13NO3S.C6H15N.C2H3ClO.Pd/c1-19-15-21(12-14-35(19)20(2)37)34-25-8-5-9-27-24(25)16-22(36(27)18-29(30,31)32)7-6-13-33-26-11-10-23(41(4,38)39)17-28(26)40-3;1-11-8-13(6-7-24(11)12(2)26)23-15-4-3-5-16-14(15)9-17(22)25(16)10-18(19,20)21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-10-7-11(5-6-21-10)22-13-3-2-4-14-12(13)8-15(20)23(14)9-16(17,18)19;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-4-7(5-2)6-3;1-2(3)4;/h5,8-11,16-17,19,21,33-34H,12-15,18H2,1-4H3;3-5,9,11,13,23H,6-8,10H2,1-2H3;4*1-15H;2*2-4,8,10-11,21-22H,5-7,9H2,1H3;1,5-6,8,12H,7H2,2-3H3;4-6H2,1-3H3;1H3;.
What are the key properties of acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane)?
acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3519.02 g/mol, XLogP of 35.27, 35 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;N,N-diethylethanamine;bis(2-iodo-N-(2-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine);1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;1-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-2-methylpiperidin-1-yl]ethanone;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167537079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).