6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C101H116B5Br3FIN10O15S — CID 158801028

IUPAC6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)CN=C2.Brc1ccc2cn(C3CC3)nc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3cn(C4CC4)nc3c2)OC1(C)C.CC1(C)OB(c2ccc3cn(C4CC4)nc3c2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.O=Cc1ccc(Br)cc1F.OB(O)C1CC1
InChIInChI=1S/C29H24IN3O4S.2C16H21BN2O2.C12H24B2O4.C10H9BrN2.C8H6BrN.C7H4BrFO.C3H7BO2/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-15(2)16(3,4)21-17(20-15)12-6-5-11-10-19(13-7-8-13)18-14(11)9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-7-6-13(9-3-4-9)12-10(7)5-8;9-8-2-1-6-4-10-5-7(6)3-8;8-6-2-1-5(4-10)7(9)3-6;5-4(6)3-1-2-3/h2-18H,19-20H2,1H3;2*5-6,9-10,13H,7-8H2,1-4H3;1-8H3;1-2,5-6,9H,3-4H2;1-4H,5H2;1-4H;3,5-6H,1-2H2
InChIKeyITMGVIOHQJOGSI-UHFFFAOYSA-N
MW2181.83 g/mol
LogP21.00
Rot. Bonds16

About 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158801028) has the molecular formula C101H116B5Br3FIN10O15S and a molecular weight of 2181.83 g/mol. Its IUPAC name is 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158801028
Molecular FormulaC101H116B5Br3FIN10O15S
Molecular Weight2181.83 g/mol
Exact Mass2178.54
IUPAC Name6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)CN=C2.Brc1ccc2cn(C3CC3)nc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3cn(C4CC4)nc3c2)OC1(C)C.CC1(C)OB(c2ccc3cn(C4CC4)nc3c2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.O=Cc1ccc(Br)cc1F.OB(O)C1CC1
InChIInChI=1S/C29H24IN3O4S.2C16H21BN2O2.C12H24B2O4.C10H9BrN2.C8H6BrN.C7H4BrFO.C3H7BO2/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-15(2)16(3,4)21-17(20-15)12-6-5-11-10-19(13-7-8-13)18-14(11)9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-7-6-13(9-3-4-9)12-10(7)5-8;9-8-2-1-6-4-10-5-7(6)3-8;8-6-2-1-5(4-10)7(9)3-6;5-4(6)3-1-2-3/h2-18H,19-20H2,1H3;2*5-6,9-10,13H,7-8H2,1-4H3;1-8H3;1-2,5-6,9H,3-4H2;1-4H,5H2;1-4H;3,5-6H,1-2H2
InChIKeyITMGVIOHQJOGSI-UHFFFAOYSA-N
XLogP21.00
TPSA278.69 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.83
LogP ≤ 521.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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

2-Fluoro-1,3-diiodobenzene;1-fluoro-2-iodobenzene;4-(2-fluoro-3-iodophenyl)-1-methylpyrazole;bis(4-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157454858
5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
CID 159855022
3-bromobenzonitrile;5-(3-bromophenyl)-2-methyltetrazole;5-(3-bromophenyl)-2H-tetrazole;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrazole)
CID 160298009
2-(3-bromophenyl)triazole;1,3-dibromobenzene;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(triazol-2-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;3H-pyrazole;bis(2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161282220
2-Bromo-6-iodobenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;bis(2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161545139
(3-Bromophenyl)hydrazine;1-(3-bromophenyl)-3-methylpyrazole;but-3-yn-2-one;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[3-(3-methylpyrazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;bis(3-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161800143
5-(3-bromo-2-fluorophenyl)-2-methyltetrazole;5-(3-bromo-2-fluorophenyl)-2H-tetrazole;bis(5-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyltetrazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
CID 165035318

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158801028) is 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)CN=C2.Brc1ccc2cn(C3CC3)nc2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3cn(C4CC4)nc3c2)OC1(C)C.CC1(C)OB(c2ccc3cn(C4CC4)nc3c2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.O=Cc1ccc(Br)cc1F.OB(O)C1CC1.
What is the InChIKey of 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ITMGVIOHQJOGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C16H21BN2O2.C12H24B2O4.C10H9BrN2.C8H6BrN.C7H4BrFO.C3H7BO2/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-15(2)16(3,4)21-17(20-15)12-6-5-11-10-19(13-7-8-13)18-14(11)9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-2-1-7-6-13(9-3-4-9)12-10(7)5-8;9-8-2-1-6-4-10-5-7(6)3-8;8-6-2-1-5(4-10)7(9)3-6;5-4(6)3-1-2-3/h2-18H,19-20H2,1H3;2*5-6,9-10,13H,7-8H2,1-4H3;1-8H3;1-2,5-6,9H,3-4H2;1-4H,5H2;1-4H;3,5-6H,1-2H2.
What are the key properties of 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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 2181.83 g/mol, XLogP of 21.00, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropylindazole;4-bromo-2-fluorobenzaldehyde;6-bromo-1H-isoindole;cyclopropylboronic acid;bis(2-cyclopropyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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 158801028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).