sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide

C69H88BBr4IN9NaO9 — CID 160830861

IUPACsodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
SMILESBrc1cnc(I)nc1.C.C.C.C.CC1(C)OBOC1(C)C.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.[Na+].[OH-]
InChIInChI=1S/C20H20BrN3O2.C19H18BrN3O2.C16H18BrNO2.C6H13BO2.C4H2BrIN2.4CH4.Na.H2O/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-5(2)6(3,4)9-7-8-5;5-3-1-7-4(6)8-2-3;;;;;;/h7-12H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);7-10H,3-6H2,1-2H3;7H,1-4H3;1-2H;4*1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeySGTXZAPFGJPTSF-UHFFFAOYSA-M
MW1667.84 g/mol
LogP16.05
Rot. Bonds8

About sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide

sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide (PubChem CID 160830861) has the molecular formula C69H88BBr4IN9NaO9 and a molecular weight of 1667.84 g/mol. Its IUPAC name is sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

Compound Namesodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
PubChem CID160830861
Molecular FormulaC69H88BBr4IN9NaO9
Molecular Weight1667.84 g/mol
Exact Mass1663.25
IUPAC Namesodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
SMILESBrc1cnc(I)nc1.C.C.C.C.CC1(C)OBOC1(C)C.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.[Na+].[OH-]
InChIInChI=1S/C20H20BrN3O2.C19H18BrN3O2.C16H18BrNO2.C6H13BO2.C4H2BrIN2.4CH4.Na.H2O/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-5(2)6(3,4)9-7-8-5;5-3-1-7-4(6)8-2-3;;;;;;/h7-12H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);7-10H,3-6H2,1-2H3;7H,1-4H3;1-2H;4*1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeySGTXZAPFGJPTSF-UHFFFAOYSA-M
XLogP16.05
TPSA230.49 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.84
LogP ≤ 516.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide with MolForge

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Related Compounds

1-(2-Bromo-3-cyclopentyl-1-methylindol-6-yl)ethanone;5-bromo-2-iodopyrimidine;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;1-[3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;2,3-dimethylbutane-2,3-diol;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide
CID 157137481
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 157315211
1-(2-Bromo-3-cyclopentyl-1-methylindol-6-yl)ethanone;5-bromo-2-iodopyrimidine;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;1-[3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;2,3-dimethylbutane-2,3-diol;methane;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide
CID 157975329
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 158757629
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 158975879
5-bromo-2-iodopyrimidine;N,N-diethylethanamine;furan-2-ylphosphane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158982202
Potassium;boric acid;1-(2-bromo-3-cyclopentyl-1-methylindol-6-yl)ethanone;5-bromo-2-iodopyrimidine;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;1-[3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-6-yl]ethanone;2,3-dimethylbutane-2,3-diol;methane;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodide;hydroiodide
CID 159860501
Sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 159993516
Sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;methane;molecular iodine;propan-2-ol;acetate;hydroiodide
CID 160118417
2-Bromopyridine;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylate
CID 160166260
CID 160575967
CID 160575967
Sodium;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindol-6-yl]ethanone;molecular iodine;propan-2-ol;acetate;hydroiodide
CID 161009810

Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide?
The IUPAC name of sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide (CID 160830861) is sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide.
What is the SMILES notation for sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide?
The canonical SMILES for sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide is Brc1cnc(I)nc1.C.C.C.C.CC1(C)OBOC1(C)C.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.[Na+].[OH-].
What is the InChIKey of sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide?
The InChIKey is SGTXZAPFGJPTSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20BrN3O2.C19H18BrN3O2.C16H18BrNO2.C6H13BO2.C4H2BrIN2.4CH4.Na.H2O/c1-24-16-9-13(20(25)26-2)7-8-15(16)17(12-5-3-4-6-12)18(24)19-22-10-14(21)11-23-19;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-5(2)6(3,4)9-7-8-5;5-3-1-7-4(6)8-2-3;;;;;;/h7-12H,3-6H2,1-2H3;6-11H,2-5H2,1H3,(H,24,25);7-10H,3-6H2,1-2H3;7H,1-4H3;1-2H;4*1H4;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide?
sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide has a molecular weight of 1667.84 g/mol, XLogP of 16.05, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-bromo-2-iodopyrimidine;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 160830861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).