2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate

C46H63BBrN3O8 — CID 158785534

IUPAC2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate
SMILESC.C.C.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1[nH]c2ccccc2c1C(=O)OC.CCc1[nH]c2ccccc2c1C(=O)OC.COC(=O)c1c(Br)[nH]c2ccccc12
InChIInChI=1S/C12H13NO2.C12H11NO2.C10H8BrNO2.C8H15BO2.4CH4/c2*1-3-9-11(12(14)15-2)8-6-4-5-7-10(8)13-9;1-14-10(13)8-6-4-2-3-5-7(6)12-9(8)11;1-6-9-10-7(2,3)8(4,5)11-9;;;;/h4-7,13H,3H2,1-2H3;3-7,13H,1H2,2H3;2-5,12H,1H3;6H,1H2,2-5H3;4*1H4
InChIKeyIRQCOOHYYLZJER-UHFFFAOYSA-N
MW876.74 g/mol
LogP12.18
Rot. Bonds6

About 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate

2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate (PubChem CID 158785534) has the molecular formula C46H63BBrN3O8 and a molecular weight of 876.74 g/mol. Its IUPAC name is 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate
PubChem CID158785534
Molecular FormulaC46H63BBrN3O8
Molecular Weight876.74 g/mol
Exact Mass875.39
IUPAC Name2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate
SMILESC.C.C.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1[nH]c2ccccc2c1C(=O)OC.CCc1[nH]c2ccccc2c1C(=O)OC.COC(=O)c1c(Br)[nH]c2ccccc12
InChIInChI=1S/C12H13NO2.C12H11NO2.C10H8BrNO2.C8H15BO2.4CH4/c2*1-3-9-11(12(14)15-2)8-6-4-5-7-10(8)13-9;1-14-10(13)8-6-4-2-3-5-7(6)12-9(8)11;1-6-9-10-7(2,3)8(4,5)11-9;;;;/h4-7,13H,3H2,1-2H3;3-7,13H,1H2,2H3;2-5,12H,1H3;6H,1H2,2-5H3;4*1H4
InChIKeyIRQCOOHYYLZJER-UHFFFAOYSA-N
XLogP12.18
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.74
LogP ≤ 512.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
methyl 3-propanoyl-1H-indole-2-carboxylate
CID 23245117
methyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carboxylate
CID 121230191
CID 170645730
CID 170645730
methyl 2-(1-deuterio-2-methylidenebutoxy)-1H-indole-3-carboxylate
CID 87501585
methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
ethane;methyl 5-ethenyl-2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;molecular hydrogen
CID 145221746
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
methyl 2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 126455457
dimethyl anthracene-9,10-dicarboxylate
CID 139057809

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate?
The IUPAC name of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate (CID 158785534) is 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate.
What is the SMILES notation for 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate?
The canonical SMILES for 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate is C.C.C.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1[nH]c2ccccc2c1C(=O)OC.CCc1[nH]c2ccccc2c1C(=O)OC.COC(=O)c1c(Br)[nH]c2ccccc12.
What is the InChIKey of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate?
The InChIKey is IRQCOOHYYLZJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C12H11NO2.C10H8BrNO2.C8H15BO2.4CH4/c2*1-3-9-11(12(14)15-2)8-6-4-5-7-10(8)13-9;1-14-10(13)8-6-4-2-3-5-7(6)12-9(8)11;1-6-9-10-7(2,3)8(4,5)11-9;;;;/h4-7,13H,3H2,1-2H3;3-7,13H,1H2,2H3;2-5,12H,1H3;6H,1H2,2-5H3;4*1H4.
What are the key properties of 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate?
2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate has a molecular weight of 876.74 g/mol, XLogP of 12.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;methyl 2-bromo-1H-indole-3-carboxylate;methyl 2-ethenyl-1H-indole-3-carboxylate;methyl 2-ethyl-1H-indole-3-carboxylate is sourced from PubChem (CID 158785534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).