methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)

C168H173B3BrN11O17P4Pd — CID 159123412

IUPACmethane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)
SMILESC.CB1OB(C)OB(C)O1.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(C)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2cc(C)cc3[nH]ccc23)c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(C)cc2[nH]ccc12.Cc1cc(CO)c2cc[nH]c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H27N3O3.C23H25N3O3.4C18H15P.C14H18N2O3.C11H11NO2.C10H8BrNO2.C10H11NO.C3H9B3O3.CH4.Pd/c1-4-7-18(14-23(28)30-3)27-22-9-6-5-8-21(22)26(24(27)29)15-17-12-16(2)13-20-19(17)10-11-25-20;1-3-6-17(13-22(27)28)26-21-8-5-4-7-20(21)25(23(26)29)14-16-11-15(2)12-19-18(16)9-10-24-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;1-7-5-9(11(13)14-2)8-3-4-12-10(8)6-7;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;1-7-4-8(6-12)9-2-3-11-10(9)5-7;1-4-7-5(2)9-6(3)8-4;;/h5-6,8-13,18,25H,4,7,14-15H2,1-3H3;4-5,7-12,17,24H,3,6,13-14H2,1-2H3,(H,27,28);4*1-15H;4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);3-6,12H,1-2H3;2-5,12H,1H3;2-5,11-12H,6H2,1H3;1-3H3;1H4;
InChIKeyKFZFIHMLDIAYTO-UHFFFAOYSA-N
MW2960.95 g/mol
LogP33.00
Rot. Bonds34

About methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)

methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane) (PubChem CID 159123412) has the molecular formula C168H173B3BrN11O17P4Pd and a molecular weight of 2960.95 g/mol. Its IUPAC name is methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namemethane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)
PubChem CID159123412
Molecular FormulaC168H173B3BrN11O17P4Pd
Molecular Weight2960.95 g/mol
Exact Mass2958.05
IUPAC Namemethane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)
SMILESC.CB1OB(C)OB(C)O1.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(C)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2cc(C)cc3[nH]ccc23)c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(C)cc2[nH]ccc12.Cc1cc(CO)c2cc[nH]c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H27N3O3.C23H25N3O3.4C18H15P.C14H18N2O3.C11H11NO2.C10H8BrNO2.C10H11NO.C3H9B3O3.CH4.Pd/c1-4-7-18(14-23(28)30-3)27-22-9-6-5-8-21(22)26(24(27)29)15-17-12-16(2)13-20-19(17)10-11-25-20;1-3-6-17(13-22(27)28)26-21-8-5-4-7-20(21)25(23(26)29)14-16-11-15(2)12-19-18(16)9-10-24-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;1-7-5-9(11(13)14-2)8-3-4-12-10(8)6-7;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;1-7-4-8(6-12)9-2-3-11-10(9)5-7;1-4-7-5(2)9-6(3)8-4;;/h5-6,8-13,18,25H,4,7,14-15H2,1-3H3;4-5,7-12,17,24H,3,6,13-14H2,1-2H3,(H,27,28);4*1-15H;4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);3-6,12H,1-2H3;2-5,12H,1H3;2-5,11-12H,6H2,1H3;1-3H3;1H4;
InChIKeyKFZFIHMLDIAYTO-UHFFFAOYSA-N
XLogP33.00
TPSA361.02 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002960.95
LogP ≤ 533.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

3-(aminomethyl)-2-methoxy-6-methyl-1H-pyridin-4-one;6-bromo-1-butan-2-yl-N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide;6-bromo-1-butan-2-yl-3-methylindole-4-carboxylic acid;1-butan-2-yl-N-[(2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide;ethanol;methyl 6-bromo-1-butan-2-yl-3-methylindole-4-carboxylate;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 158410381
tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid
CID 158529866
2-(aminomethyl)-3,5-dimethylcyclohexa-2,4-dien-1-one;6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylic acid;2-[3-(6-bromo-3-methyl-1-propan-2-ylindol-4-yl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-bromopropane;3,5-dimethyl-2-[3-[3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylindol-4-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one;methyl 6-bromo-3-methyl-1H-indole-4-carboxylate;methyl 6-bromo-3-methyl-1-propan-2-ylindole-4-carboxylate;2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;propanal
CID 159932948
(6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate
CID 159997778
5-bromo-1-methylindole-7-carbaldehyde;1-(5-bromo-1-methylindol-7-yl)-N,N-dimethylmethanamine;(5-bromo-1-methylindol-7-yl)methanol;3-[3-[(5-bromo-1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;(5-bromo-1-methylindol-7-yl)methyl-trimethylazanium;ethyl 3-[3-[(5-bromo-1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 5-bromo-1H-indole-7-carboxylate;methyl 5-bromo-1-methylindole-7-carboxylate;iodide
CID 160070092
CID 161310765
CID 161310765

Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)?
The IUPAC name of methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane) (CID 159123412) is methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane).
What is the SMILES notation for methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)?
The canonical SMILES for methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane) is C.CB1OB(C)OB(C)O1.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(C)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OC)n1c(=O)n(Cc2cc(C)cc3[nH]ccc23)c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(C)cc2[nH]ccc12.Cc1cc(CO)c2cc[nH]c2c1.[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 methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)?
The InChIKey is KFZFIHMLDIAYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.C23H25N3O3.4C18H15P.C14H18N2O3.C11H11NO2.C10H8BrNO2.C10H11NO.C3H9B3O3.CH4.Pd/c1-4-7-18(14-23(28)30-3)27-22-9-6-5-8-21(22)26(24(27)29)15-17-12-16(2)13-20-19(17)10-11-25-20;1-3-6-17(13-22(27)28)26-21-8-5-4-7-20(21)25(23(26)29)14-16-11-15(2)12-19-18(16)9-10-24-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-6-10(9-13(17)19-2)16-12-8-5-4-7-11(12)15-14(16)18;1-7-5-9(11(13)14-2)8-3-4-12-10(8)6-7;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;1-7-4-8(6-12)9-2-3-11-10(9)5-7;1-4-7-5(2)9-6(3)8-4;;/h5-6,8-13,18,25H,4,7,14-15H2,1-3H3;4-5,7-12,17,24H,3,6,13-14H2,1-2H3,(H,27,28);4*1-15H;4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,18);3-6,12H,1-2H3;2-5,12H,1H3;2-5,11-12H,6H2,1H3;1-3H3;1H4;.
What are the key properties of methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)?
methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane) has a molecular weight of 2960.95 g/mol, XLogP of 33.00, 34 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159123412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).