5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole

C100H107B2I2N9O7 — CID 167545012

IUPAC5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
SMILESC1=NCc2ccc(Cc3ccccc3)cc21.CC1(C)OB(c2ccc3c(c2)C=NC3)OC1(C)C.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.IC1=NCc2ccc(Cc3ccccc3)cc21.Ic1nn(C2CCCCO2)c2ccc(Cc3ccccc3)cc12.c1ccc(Cc2ccc3c(cnn3C3CCCCO3)c2)cc1
InChIInChI=1S/C19H19IN2O.C19H20N2O.C18H25BN2O3.C15H12IN.C15H13N.C14H18BNO2/c20-19-16-13-15(12-14-6-2-1-3-7-14)9-10-17(16)22(21-19)18-8-4-5-11-23-18;1-2-6-15(7-3-1)12-16-9-10-18-17(13-16)14-20-21(18)19-8-4-5-11-22-19;1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;16-15-14-9-12(6-7-13(14)10-17-15)8-11-4-2-1-3-5-11;1-2-4-12(5-3-1)8-13-6-7-14-10-16-11-15(14)9-13;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12/h1-3,6-7,9-10,13,18H,4-5,8,11-12H2;1-3,6-7,9-10,13-14,19H,4-5,8,11-12H2;8-9,11-12,16H,5-7,10H2,1-4H3;1-7,9H,8,10H2;1-7,9,11H,8,10H2;5-7,9H,8H2,1-4H3
InChIKeyBRGFHIOMUBVDIV-UHFFFAOYSA-N
MW1822.44 g/mol
LogP21.39
Rot. Bonds13

About 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole

5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole (PubChem CID 167545012) has the molecular formula C100H107B2I2N9O7 and a molecular weight of 1822.44 g/mol. Its IUPAC name is 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole.

Molecular Properties

Compound Name5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
PubChem CID167545012
Molecular FormulaC100H107B2I2N9O7
Molecular Weight1822.44 g/mol
Exact Mass1821.66
IUPAC Name5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
SMILESC1=NCc2ccc(Cc3ccccc3)cc21.CC1(C)OB(c2ccc3c(c2)C=NC3)OC1(C)C.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.IC1=NCc2ccc(Cc3ccccc3)cc21.Ic1nn(C2CCCCO2)c2ccc(Cc3ccccc3)cc12.c1ccc(Cc2ccc3c(cnn3C3CCCCO3)c2)cc1
InChIInChI=1S/C19H19IN2O.C19H20N2O.C18H25BN2O3.C15H12IN.C15H13N.C14H18BNO2/c20-19-16-13-15(12-14-6-2-1-3-7-14)9-10-17(16)22(21-19)18-8-4-5-11-23-18;1-2-6-15(7-3-1)12-16-9-10-18-17(13-16)14-20-21(18)19-8-4-5-11-22-19;1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;16-15-14-9-12(6-7-13(14)10-17-15)8-11-4-2-1-3-5-11;1-2-4-12(5-3-1)8-13-6-7-14-10-16-11-15(14)9-13;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12/h1-3,6-7,9-10,13,18H,4-5,8,11-12H2;1-3,6-7,9-10,13-14,19H,4-5,8,11-12H2;8-9,11-12,16H,5-7,10H2,1-4H3;1-7,9H,8,10H2;1-7,9,11H,8,10H2;5-7,9H,8H2,1-4H3
InChIKeyBRGFHIOMUBVDIV-UHFFFAOYSA-N
XLogP21.39
TPSA155.15 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.44
LogP ≤ 521.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole with MolForge

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Related Compounds

5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,4-trifluorobut-1-ynyl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160193193
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane
CID 142351346
3-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 145042864
5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole;2-[2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-iodo-1-(oxan-2-yl)indazole
CID 157556288
5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole;5-(2-cyclobutylethynyl)-1-(oxan-2-yl)indazole
CID 157672557
6-bromo-1-(oxan-2-yl)indazole;6-(2-ethyl-5-fluoro-4-methylphenyl)-1H-indazole;6-(2-ethyl-5-fluoro-4-methylphenyl)-3-iodo-2H-indazole;6-(2-ethyl-5-fluoro-4-methylphenyl)-3-iodo-1-(oxan-2-yl)indazole;6-(2-ethyl-5-fluoro-4-methylphenyl)-1-(oxan-2-yl)indazole;2-(2-ethyl-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159820765
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole;5-but-1-ynyl-3-fluoro-1-(oxan-2-yl)indazole
CID 160878942
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;5-but-1-ynyl-1-(oxan-2-yl)indazole
CID 161372145
1-(oxan-2-yl)-5-[(Z)-1-[4-[(E)-prop-1-enyl]phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
CID 161471780
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;tert-butyl (E)-3-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenyl]prop-2-enoate
CID 161962413
5-[2-(3,5-difluorophenyl)ethyl]-3-iodo-1H-isoindole;5-[2-(3,5-difluorophenyl)ethyl]-3-iodo-1-(oxan-2-yl)indazole;5-[2-(3,5-difluorophenyl)ethyl]-1H-isoindole;5-[2-(3,5-difluorophenyl)ethyl]-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole;5-[2-(3,5-difluorophenyl)ethynyl]-1H-isoindole
CID 167707918
1,7-Bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole
CID 168837641

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
The IUPAC name of 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole (CID 167545012) is 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole.
What is the SMILES notation for 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
The canonical SMILES for 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole is C1=NCc2ccc(Cc3ccccc3)cc21.CC1(C)OB(c2ccc3c(c2)C=NC3)OC1(C)C.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.IC1=NCc2ccc(Cc3ccccc3)cc21.Ic1nn(C2CCCCO2)c2ccc(Cc3ccccc3)cc12.c1ccc(Cc2ccc3c(cnn3C3CCCCO3)c2)cc1.
What is the InChIKey of 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
The InChIKey is BRGFHIOMUBVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O.C19H20N2O.C18H25BN2O3.C15H12IN.C15H13N.C14H18BNO2/c20-19-16-13-15(12-14-6-2-1-3-7-14)9-10-17(16)22(21-19)18-8-4-5-11-23-18;1-2-6-15(7-3-1)12-16-9-10-18-17(13-16)14-20-21(18)19-8-4-5-11-22-19;1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;16-15-14-9-12(6-7-13(14)10-17-15)8-11-4-2-1-3-5-11;1-2-4-12(5-3-1)8-13-6-7-14-10-16-11-15(14)9-13;1-13(2)14(3,4)18-15(17-13)12-6-5-10-8-16-9-11(10)7-12/h1-3,6-7,9-10,13,18H,4-5,8,11-12H2;1-3,6-7,9-10,13-14,19H,4-5,8,11-12H2;8-9,11-12,16H,5-7,10H2,1-4H3;1-7,9H,8,10H2;1-7,9,11H,8,10H2;5-7,9H,8H2,1-4H3.
What are the key properties of 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole?
5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole has a molecular weight of 1822.44 g/mol, XLogP of 21.39, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-iodo-1H-isoindole;5-benzyl-3-iodo-1-(oxan-2-yl)indazole;5-benzyl-1H-isoindole;5-benzyl-1-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole is sourced from PubChem (CID 167545012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).