5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C71H99B3Br3N3O6 — CID 159327635

IUPAC5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2[nH]ccc2c1.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(CBr)cc1.Cc1ccc(Cn2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1.Cc1ccc(Cn2ccc3cc(Br)ccc32)cc1
InChIInChI=1S/C22H26BNO2.C16H14BrN.C12H24B2O4.C8H6BrN.C8H9Br.5CH4/c1-16-6-8-17(9-7-16)15-24-13-12-18-14-19(10-11-20(18)24)23-25-21(2,3)22(4,5)26-23;1-12-2-4-13(5-3-12)11-18-9-8-14-10-15(17)6-7-16(14)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-1-2-8-6(5-7)3-4-10-8;1-7-2-4-8(6-9)5-3-7;;;;;/h6-14H,15H2,1-5H3;2-10H,11H2,1H3;1-8H3;1-5,10H;2-5H,6H2,1H3;5*1H4
InChIKeyLEOIVUCGOKXZKJ-UHFFFAOYSA-N
MW1362.74 g/mol
LogP20.31
Rot. Bonds7

About 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159327635) has the molecular formula C71H99B3Br3N3O6 and a molecular weight of 1362.74 g/mol. Its IUPAC name is 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159327635
Molecular FormulaC71H99B3Br3N3O6
Molecular Weight1362.74 g/mol
Exact Mass1359.54
IUPAC Name5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2[nH]ccc2c1.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(CBr)cc1.Cc1ccc(Cn2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1.Cc1ccc(Cn2ccc3cc(Br)ccc32)cc1
InChIInChI=1S/C22H26BNO2.C16H14BrN.C12H24B2O4.C8H6BrN.C8H9Br.5CH4/c1-16-6-8-17(9-7-16)15-24-13-12-18-14-19(10-11-20(18)24)23-25-21(2,3)22(4,5)26-23;1-12-2-4-13(5-3-12)11-18-9-8-14-10-15(17)6-7-16(14)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-1-2-8-6(5-7)3-4-10-8;1-7-2-4-8(6-9)5-3-7;;;;;/h6-14H,15H2,1-5H3;2-10H,11H2,1H3;1-8H3;1-5,10H;2-5H,6H2,1H3;5*1H4
InChIKeyLEOIVUCGOKXZKJ-UHFFFAOYSA-N
XLogP20.31
TPSA81.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001362.74
LogP ≤ 520.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

3-[[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole
CID 57326785
3-[[4-[bis(1H-indol-3-yl)methyl]phenyl]-(5-bromo-1H-indol-3-yl)methyl]-5-bromo-1H-indole
CID 57326786
5-bromo-3-[(1R,2S,5S)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylphenyl)-5-phenyl-4-(2-phenylethynyl)cyclopent-3-en-1-yl]-1H-indole
CID 168329674
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157123579
3,6-bis(9-phenylcarbazol-3-yl)-9H-carbazole;3,6-dibromo-9H-carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157239027
4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157356487
2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 157415054
3-(3-bromophenyl)-1-phenyl-1H-benzo[e]isoindole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157433127
CID 157447660
CID 157447660
CID 157560562
CID 157560562
5-bromo-1H-indole;[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-butyltin;5-bromo-2-(3H-pyrrol-4-yl)-1H-indole;octane
CID 157685311

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159327635) is 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2[nH]ccc2c1.C.C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(CBr)cc1.Cc1ccc(Cn2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)cc1.Cc1ccc(Cn2ccc3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is LEOIVUCGOKXZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO2.C16H14BrN.C12H24B2O4.C8H6BrN.C8H9Br.5CH4/c1-16-6-8-17(9-7-16)15-24-13-12-18-14-19(10-11-20(18)24)23-25-21(2,3)22(4,5)26-23;1-12-2-4-13(5-3-12)11-18-9-8-14-10-15(17)6-7-16(14)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-1-2-8-6(5-7)3-4-10-8;1-7-2-4-8(6-9)5-3-7;;;;;/h6-14H,15H2,1-5H3;2-10H,11H2,1H3;1-8H3;1-5,10H;2-5H,6H2,1H3;5*1H4.
What are the key properties of 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1362.74 g/mol, XLogP of 20.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole;1-(bromomethyl)-4-methylbenzene;5-bromo-1-[(4-methylphenyl)methyl]indole;methane;1-[(4-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159327635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).