methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C44H61B2BrN2O8 — CID 158201001

IUPACmethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OBOC1(C)C.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C22H30BNO4.C16H18BrNO2.C6H13BO2/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-5(2)6(3,4)9-7-8-5/h11-14,24H,6-10H2,1-5H3;7-10,18H,2-6H2,1H3;7H,1-4H3
InChIKeyGAXVYXCVCONJMN-UHFFFAOYSA-N
MW847.51 g/mol
LogP9.92
Rot. Bonds5

About methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158201001) has the molecular formula C44H61B2BrN2O8 and a molecular weight of 847.51 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158201001
Molecular FormulaC44H61B2BrN2O8
Molecular Weight847.51 g/mol
Exact Mass846.38
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OBOC1(C)C.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C22H30BNO4.C16H18BrNO2.C6H13BO2/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-5(2)6(3,4)9-7-8-5/h11-14,24H,6-10H2,1-5H3;7-10,18H,2-6H2,1H3;7H,1-4H3
InChIKeyGAXVYXCVCONJMN-UHFFFAOYSA-N
XLogP9.92
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.51
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

Methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
CID 11175076
methyl 2-bromo-3-[(1R,2S)-2-fluorocyclohexyl]-1H-indole-6-carboxylate
CID 66674421
(-)-methyl 2-bromo-3-[(trans)-2-fluorocyclohexyl]-1H-indole-6-carboxylate
CID 66674422
methyl 2-bromo-3-(2-fluorocyclohexyl)-1H-indole-6-carboxylate
CID 66674423
methyl 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoate
CID 21793280
3,3-bis(2-methyl-4-octyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 20039638
methyl 2-bromo-3-cyclopentyl-1H-indole-6-carboxylate
CID 21105287
3,3-bis[2-methyl-4-(6-methylheptyl)-1H-indol-3-yl]-2-benzofuran-1-one
CID 21290374
methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
CID 23152432
methyl 2-[2-(bromomethyl)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
CID 23152736
Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
CID 53217131
methyl 3-cyclohexyl-2-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
CID 57526586

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158201001) is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OBOC1(C)C.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GAXVYXCVCONJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO4.C16H18BrNO2.C6H13BO2/c1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-5(2)6(3,4)9-7-8-5/h11-14,24H,6-10H2,1-5H3;7-10,18H,2-6H2,1H3;7H,1-4H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 847.51 g/mol, XLogP of 9.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158201001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).