dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)

C151H167BrF9I2K2N13O12P4PdS2 — CID 167560048

IUPACdipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESC.C.C#CCNc1ccc(S(=O)(=O)NC)cc1OC.CNS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCOC)CC4)cccc3n2CC(F)(F)F)c(OC)c1.COCCBr.COCCN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36F3N5O4S.C18H23F3IN3O.4C18H15P.C15H17F3IN3.C11H14N2O3S.C3H7BrO.CH2O3.2CH4.2K.Pd.H/c1-33-42(38,39)23-9-10-26(28(19-23)41-3)34-13-5-6-22-18-24-25(7-4-8-27(24)37(22)20-29(30,31)32)35-21-11-14-36(15-12-21)16-17-40-2;1-26-10-9-24-7-5-13(6-8-24)23-15-3-2-4-16-14(15)11-17(22)25(16)12-18(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;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-4-7-13-10-6-5-9(8-11(10)16-3)17(14,15)12-2;1-5-3-2-4;2-1-4-3;;;;;;/h4,7-10,18-19,21,33-35H,11-17,20H2,1-3H3;2-4,11,13,23H,5-10,12H2,1H3;4*1-15H;1-3,8,10,20-21H,4-7,9H2;1,5-6,8,12-13H,7H2,2-3H3;2-3H2,1H3;1,3H;2*1H4;;;;/q;;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyUTGPACQIEMAVBO-UHFFFAOYSA-M
MW3233.42 g/mol
LogP21.69
Rot. Bonds40

About dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)

dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 167560048) has the molecular formula C151H167BrF9I2K2N13O12P4PdS2 and a molecular weight of 3233.42 g/mol. Its IUPAC name is dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)
PubChem CID167560048
Molecular FormulaC151H167BrF9I2K2N13O12P4PdS2
Molecular Weight3233.42 g/mol
Exact Mass3229.67
IUPAC Namedipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESC.C.C#CCNc1ccc(S(=O)(=O)NC)cc1OC.CNS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCOC)CC4)cccc3n2CC(F)(F)F)c(OC)c1.COCCBr.COCCN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36F3N5O4S.C18H23F3IN3O.4C18H15P.C15H17F3IN3.C11H14N2O3S.C3H7BrO.CH2O3.2CH4.2K.Pd.H/c1-33-42(38,39)23-9-10-26(28(19-23)41-3)34-13-5-6-22-18-24-25(7-4-8-27(24)37(22)20-29(30,31)32)35-21-11-14-36(15-12-21)16-17-40-2;1-26-10-9-24-7-5-13(6-8-24)23-15-3-2-4-16-14(15)11-17(22)25(16)12-18(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;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-4-7-13-10-6-5-9(8-11(10)16-3)17(14,15)12-2;1-5-3-2-4;2-1-4-3;;;;;;/h4,7-10,18-19,21,33-35H,11-17,20H2,1-3H3;2-4,11,13,23H,5-10,12H2,1H3;4*1-15H;1-3,8,10,20-21H,4-7,9H2;1,5-6,8,12-13H,7H2,2-3H3;2-3H2,1H3;1,3H;2*1H4;;;;/q;;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyUTGPACQIEMAVBO-UHFFFAOYSA-M
XLogP21.69
TPSA281.30 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003233.42
LogP ≤ 521.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 167560048) is dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane) is C.C.C#CCNc1ccc(S(=O)(=O)NC)cc1OC.CNS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCOC)CC4)cccc3n2CC(F)(F)F)c(OC)c1.COCCBr.COCCN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.FC(F)(F)Cn1c(I)cc2c(NC3CCNCC3)cccc21.O=CO[O-].[H-].[K+].[K+].[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 dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is UTGPACQIEMAVBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H36F3N5O4S.C18H23F3IN3O.4C18H15P.C15H17F3IN3.C11H14N2O3S.C3H7BrO.CH2O3.2CH4.2K.Pd.H/c1-33-42(38,39)23-9-10-26(28(19-23)41-3)34-13-5-6-22-18-24-25(7-4-8-27(24)37(22)20-29(30,31)32)35-21-11-14-36(15-12-21)16-17-40-2;1-26-10-9-24-7-5-13(6-8-24)23-15-3-2-4-16-14(15)11-17(22)25(16)12-18(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;16-15(17,18)9-22-13-3-1-2-12(11(13)8-14(22)19)21-10-4-6-20-7-5-10;1-4-7-13-10-6-5-9(8-11(10)16-3)17(14,15)12-2;1-5-3-2-4;2-1-4-3;;;;;;/h4,7-10,18-19,21,33-35H,11-17,20H2,1-3H3;2-4,11,13,23H,5-10,12H2,1H3;4*1-15H;1-3,8,10,20-21H,4-7,9H2;1,5-6,8,12-13H,7H2,2-3H3;2-3H2,1H3;1,3H;2*1H4;;;;/q;;;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane)?
dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3233.42 g/mol, XLogP of 21.69, 40 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-bromo-2-methoxyethane;hydride;2-iodo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;methane;3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-methylbenzenesulfonamide;3-methoxy-N-methyl-4-(prop-2-ynylamino)benzenesulfonamide;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 167560048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).