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

C78H103B2Br3IN8O11P — CID 158982202

IUPAC5-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
SMILESBrc1cnc(I)nc1.CC1(C)OBOC1(C)C.CCN(CC)CC.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(B3OC(C)(C)C(C)(C)O3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Pc1ccco1
InChIInChI=1S/C22H30BNO4.C20H20BrN3O2.C16H18BrNO2.C6H13BO2.C6H15N.C4H2BrIN2.C4H5OP/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-8-10-14)16-12-11-15(20(25)26-6)13-17(16)24(19)5;1-24-16-9-13(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;1-18-13-9-11(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;1-4-7(5-2)6-3;5-3-1-7-4(6)8-2-3;6-4-2-1-3-5-4/h11-14H,7-10H2,1-6H3;7-12H,3-6H2,1-2H3;7-10H,3-6H2,1-2H3;7H,1-4H3;4-6H2,1-3H3;1-2H;1-3H,6H2
InChIKeyJPDGIGAAMUOHOS-UHFFFAOYSA-N
MW1747.94 g/mol
LogP17.98
Rot. Bonds11

About 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

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 (PubChem CID 158982202) has the molecular formula C78H103B2Br3IN8O11P and a molecular weight of 1747.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158982202
Molecular FormulaC78H103B2Br3IN8O11P
Molecular Weight1747.94 g/mol
Exact Mass1744.43
IUPAC Name5-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
SMILESBrc1cnc(I)nc1.CC1(C)OBOC1(C)C.CCN(CC)CC.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(B3OC(C)(C)C(C)(C)O3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Pc1ccco1
InChIInChI=1S/C22H30BNO4.C20H20BrN3O2.C16H18BrNO2.C6H13BO2.C6H15N.C4H2BrIN2.C4H5OP/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-8-10-14)16-12-11-15(20(25)26-6)13-17(16)24(19)5;1-24-16-9-13(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;1-18-13-9-11(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;1-4-7(5-2)6-3;5-3-1-7-4(6)8-2-3;6-4-2-1-3-5-4/h11-14H,7-10H2,1-6H3;7-12H,3-6H2,1-2H3;7-10H,3-6H2,1-2H3;7H,1-4H3;4-6H2,1-3H3;1-2H;1-3H,6H2
InChIKeyJPDGIGAAMUOHOS-UHFFFAOYSA-N
XLogP17.98
TPSA198.55 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.94
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
CID 160575967
CID 160575967
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cnc(I)nc1.CC1(C)OBOC1(C)C.CCN(CC)CC.COC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(B3OC(C)(C)C(C)(C)O3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.Pc1ccco1.
What is the InChIKey of 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?
The InChIKey is JPDGIGAAMUOHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO4.C20H20BrN3O2.C16H18BrNO2.C6H13BO2.C6H15N.C4H2BrIN2.C4H5OP/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-8-10-14)16-12-11-15(20(25)26-6)13-17(16)24(19)5;1-24-16-9-13(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;1-18-13-9-11(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;1-4-7(5-2)6-3;5-3-1-7-4(6)8-2-3;6-4-2-1-3-5-4/h11-14H,7-10H2,1-6H3;7-12H,3-6H2,1-2H3;7-10H,3-6H2,1-2H3;7H,1-4H3;4-6H2,1-3H3;1-2H;1-3H,6H2.
What are the key properties of 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?
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 has a molecular weight of 1747.94 g/mol, XLogP of 17.98, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158982202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).