3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole

C52H61BBr2N4O6 — CID 162027530

IUPAC3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole
SMILESCc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2c(Br)c[nH]c2c1.Cc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C20H28BNO4.C14H16BrNO2.C9H8BrN.C9H9N/c1-13-9-10-14-15(21-25-19(5,6)20(7,8)26-21)12-22(16(14)11-13)17(23)24-18(2,3)4;1-9-5-6-10-11(15)8-16(12(10)7-9)13(17)18-14(2,3)4;1-6-2-3-7-8(10)5-11-9(7)4-6;1-7-2-3-8-4-5-10-9(8)6-7/h9-12H,1-8H3;5-8H,1-4H3;2-5,11H,1H3;2-6,10H,1H3
InChIKeyYVOSXBRXQNOJEP-UHFFFAOYSA-N
MW1008.70 g/mol
LogP14.24
Rot. Bonds1

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

3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole (PubChem CID 162027530) has the molecular formula C52H61BBr2N4O6 and a molecular weight of 1008.70 g/mol. Its IUPAC name is 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole.

Molecular Properties

Compound Name3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole
PubChem CID162027530
Molecular FormulaC52H61BBr2N4O6
Molecular Weight1008.70 g/mol
Exact Mass1006.31
IUPAC Name3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole
SMILESCc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2c(Br)c[nH]c2c1.Cc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2cc[nH]c2c1
InChIInChI=1S/C20H28BNO4.C14H16BrNO2.C9H8BrN.C9H9N/c1-13-9-10-14-15(21-25-19(5,6)20(7,8)26-21)12-22(16(14)11-13)17(23)24-18(2,3)4;1-9-5-6-10-11(15)8-16(12(10)7-9)13(17)18-14(2,3)4;1-6-2-3-7-8(10)5-11-9(7)4-6;1-7-2-3-8-4-5-10-9(8)6-7/h9-12H,1-8H3;5-8H,1-4H3;2-5,11H,1H3;2-6,10H,1H3
InChIKeyYVOSXBRXQNOJEP-UHFFFAOYSA-N
XLogP14.24
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.70
LogP ≤ 514.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
methyl-[6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]borinic acid
CID 156660993
tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662468
1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-O-tert-butyl 2-O-methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1,2-dicarboxylate;1,4-dioxane;methane;methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 157060056
tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 159353296
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
CID 159823279
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 158350868

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole?
The IUPAC name of 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole (CID 162027530) is 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole.
What is the SMILES notation for 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole?
The canonical SMILES for 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole is Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2c(Br)c[nH]c2c1.Cc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2c1.Cc1ccc2cc[nH]c2c1.
What is the InChIKey of 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole?
The InChIKey is YVOSXBRXQNOJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO4.C14H16BrNO2.C9H8BrN.C9H9N/c1-13-9-10-14-15(21-25-19(5,6)20(7,8)26-21)12-22(16(14)11-13)17(23)24-18(2,3)4;1-9-5-6-10-11(15)8-16(12(10)7-9)13(17)18-14(2,3)4;1-6-2-3-7-8(10)5-11-9(7)4-6;1-7-2-3-8-4-5-10-9(8)6-7/h9-12H,1-8H3;5-8H,1-4H3;2-5,11H,1H3;2-6,10H,1H3.
What are the key properties of 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole?
3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole has a molecular weight of 1008.70 g/mol, XLogP of 14.24, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1H-indole;tert-butyl 3-bromo-6-methylindole-1-carboxylate;tert-butyl 6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;6-methyl-1H-indole is sourced from PubChem (CID 162027530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).