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

C74H98B2Br3I2N7O9 — CID 157137481

IUPAC1-(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
SMILESBrc1cnc(I)nc1.CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.CC(=O)c1ccc2c(C3CCCC3)c(B3OC(C)(C)C(C)(C)O3)n(C)c2c1.CC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.CC(C)(O)C(C)(C)O.CC1(C)OBOC1(C)C.I
InChIInChI=1S/C22H30BNO3.C20H20BrN3O.C16H18BrNO.C6H13BO2.C6H14O2.C4H2BrIN2.HI/c1-14(25)16-11-12-17-18(13-16)24(6)20(19(17)15-9-7-8-10-15)23-26-21(2,3)22(4,5)27-23;1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-10(19)12-7-8-13-14(9-12)18(2)16(17)15(13)11-5-3-4-6-11;1-5(2)6(3,4)9-7-8-5;1-5(2,7)6(3,4)8;5-3-1-7-4(6)8-2-3;/h11-13,15H,7-10H2,1-6H3;7-11,13H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3;7H,1-4H3;7-8H,1-4H3;1-2H;1H
InChIKeyXZDYPQABOZJXIX-UHFFFAOYSA-N
MW1744.78 g/mol
LogP18.24
Rot. Bonds9

About 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

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 (PubChem CID 157137481) has the molecular formula C74H98B2Br3I2N7O9 and a molecular weight of 1744.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157137481
Molecular FormulaC74H98B2Br3I2N7O9
Molecular Weight1744.78 g/mol
Exact Mass1741.33
IUPAC Name1-(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
SMILESBrc1cnc(I)nc1.CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.CC(=O)c1ccc2c(C3CCCC3)c(B3OC(C)(C)C(C)(C)O3)n(C)c2c1.CC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.CC(C)(O)C(C)(C)O.CC1(C)OBOC1(C)C.I
InChIInChI=1S/C22H30BNO3.C20H20BrN3O.C16H18BrNO.C6H13BO2.C6H14O2.C4H2BrIN2.HI/c1-14(25)16-11-12-17-18(13-16)24(6)20(19(17)15-9-7-8-10-15)23-26-21(2,3)22(4,5)27-23;1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-10(19)12-7-8-13-14(9-12)18(2)16(17)15(13)11-5-3-4-6-11;1-5(2)6(3,4)9-7-8-5;1-5(2,7)6(3,4)8;5-3-1-7-4(6)8-2-3;/h11-13,15H,7-10H2,1-6H3;7-11,13H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3;7H,1-4H3;7-8H,1-4H3;1-2H;1H
InChIKeyXZDYPQABOZJXIX-UHFFFAOYSA-N
XLogP18.24
TPSA194.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.78
LogP ≤ 518.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 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 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
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
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;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
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;N,N-diethylethanamine;2,3-dimethylbutane-2,3-diol;methane;molecular hydrogen;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iodide;hydrobromide;hydroiodide
CID 161786058

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cnc(I)nc1.CC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1.CC(=O)c1ccc2c(C3CCCC3)c(B3OC(C)(C)C(C)(C)O3)n(C)c2c1.CC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.CC(C)(O)C(C)(C)O.CC1(C)OBOC1(C)C.I.
What is the InChIKey of 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?
The InChIKey is XZDYPQABOZJXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO3.C20H20BrN3O.C16H18BrNO.C6H13BO2.C6H14O2.C4H2BrIN2.HI/c1-14(25)16-11-12-17-18(13-16)24(6)20(19(17)15-9-7-8-10-15)23-26-21(2,3)22(4,5)27-23;1-12(25)14-7-8-16-17(9-14)24(2)19(18(16)13-5-3-4-6-13)20-22-10-15(21)11-23-20;1-10(19)12-7-8-13-14(9-12)18(2)16(17)15(13)11-5-3-4-6-11;1-5(2)6(3,4)9-7-8-5;1-5(2,7)6(3,4)8;5-3-1-7-4(6)8-2-3;/h11-13,15H,7-10H2,1-6H3;7-11,13H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3;7H,1-4H3;7-8H,1-4H3;1-2H;1H.
What are the key properties of 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?
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 has a molecular weight of 1744.78 g/mol, XLogP of 18.24, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157137481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).