sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide

C143H132BBrF8N7NaO10P4Pd — CID 160694478

IUPACsodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide
SMILESC.C.C.C.COC(=O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.OB(O)c1ccc(F)c(F)c1.[Na+].[OH-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H22F2N4O.4C18H15P.C16H11F2NO2.C15H9F2NO2.C10H8BrNO2.C6H5BF2O2.4CH4.Na.H2O.Pd/c21-16-6-5-12(8-17(16)22)13-3-4-14-10-19(26-18(14)9-13)20(27)25-11-15(24)2-1-7-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-16(20)15-8-11-3-2-10(7-14(11)19-15)9-4-5-12(17)13(18)6-9;16-11-4-3-8(5-12(11)17)9-1-2-10-7-14(15(19)20)18-13(10)6-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-5-2-1-4(7(10)11)3-6(5)9;;;;;;;/h3-6,8-10,15,26H,1-2,7,11,23-24H2,(H,25,27);4*1-15H;2-8,19H,1H3;1-7,18H,(H,19,20);2-5,12H,1H3;1-3,10-11H;4*1H4;;1H2;/q;;;;;;;;;;;;;+1;;/p-1/t15-;;;;;;;;;;;;;;;/m0.............../s1
InChIKeyRPVCBOJNUJMRNO-FGCRCXBISA-M
MW2604.67 g/mol
LogP26.13
Rot. Bonds25

About sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide

sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide (PubChem CID 160694478) has the molecular formula C143H132BBrF8N7NaO10P4Pd and a molecular weight of 2604.67 g/mol. Its IUPAC name is sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide.

Molecular Properties

Compound Namesodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide
PubChem CID160694478
Molecular FormulaC143H132BBrF8N7NaO10P4Pd
Molecular Weight2604.67 g/mol
Exact Mass2601.71
IUPAC Namesodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide
SMILESC.C.C.C.COC(=O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.OB(O)c1ccc(F)c(F)c1.[Na+].[OH-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H22F2N4O.4C18H15P.C16H11F2NO2.C15H9F2NO2.C10H8BrNO2.C6H5BF2O2.4CH4.Na.H2O.Pd/c21-16-6-5-12(8-17(16)22)13-3-4-14-10-19(26-18(14)9-13)20(27)25-11-15(24)2-1-7-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-16(20)15-8-11-3-2-10(7-14(11)19-15)9-4-5-12(17)13(18)6-9;16-11-4-3-8(5-12(11)17)9-1-2-10-7-14(15(19)20)18-13(10)6-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-5-2-1-4(7(10)11)3-6(5)9;;;;;;;/h3-6,8-10,15,26H,1-2,7,11,23-24H2,(H,25,27);4*1-15H;2-8,19H,1H3;1-7,18H,(H,19,20);2-5,12H,1H3;1-3,10-11H;4*1H4;;1H2;/q;;;;;;;;;;;;;+1;;/p-1/t15-;;;;;;;;;;;;;;;/m0.............../s1
InChIKeyRPVCBOJNUJMRNO-FGCRCXBISA-M
XLogP26.13
TPSA304.66 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002604.67
LogP ≤ 526.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide?
The IUPAC name of sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide (CID 160694478) is sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide.
What is the SMILES notation for sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide?
The canonical SMILES for sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide is C.C.C.C.COC(=O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2[nH]1.NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.O=C(O)c1cc2ccc(-c3ccc(F)c(F)c3)cc2[nH]1.OB(O)c1ccc(F)c(F)c1.[Na+].[OH-].[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 sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide?
The InChIKey is RPVCBOJNUJMRNO-FGCRCXBISA-M. The full InChI is InChI=1S/C20H22F2N4O.4C18H15P.C16H11F2NO2.C15H9F2NO2.C10H8BrNO2.C6H5BF2O2.4CH4.Na.H2O.Pd/c21-16-6-5-12(8-17(16)22)13-3-4-14-10-19(26-18(14)9-13)20(27)25-11-15(24)2-1-7-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-21-16(20)15-8-11-3-2-10(7-14(11)19-15)9-4-5-12(17)13(18)6-9;16-11-4-3-8(5-12(11)17)9-1-2-10-7-14(15(19)20)18-13(10)6-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-5-2-1-4(7(10)11)3-6(5)9;;;;;;;/h3-6,8-10,15,26H,1-2,7,11,23-24H2,(H,25,27);4*1-15H;2-8,19H,1H3;1-7,18H,(H,19,20);2-5,12H,1H3;1-3,10-11H;4*1H4;;1H2;/q;;;;;;;;;;;;;+1;;/p-1/t15-;;;;;;;;;;;;;;;/m0.............../s1.
What are the key properties of sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide?
sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide has a molecular weight of 2604.67 g/mol, XLogP of 26.13, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[(2S)-2,5-diaminopentyl]-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide;(3,4-difluorophenyl)boronic acid;6-(3,4-difluorophenyl)-1H-indole-2-carboxylic acid;methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(3,4-difluorophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide is sourced from PubChem (CID 160694478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).