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

C52H65BBrClN4O6 — CID 159409035

IUPACmethyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(N)c1.Cl
InChIInChI=1S/C23H26N2O2.C16H18BrNO2.C13H20BNO2.ClH/c1-14-8-10-17(19(24)12-14)22-21(15-6-4-3-5-7-15)18-11-9-16(23(26)27-2)13-20(18)25-22;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14;/h8-13,15,25H,3-7,24H2,1-2H3;7-10,18H,2-6H2,1H3;6-8H,15H2,1-5H3;1H
InChIKeyUDQRAVOTHRALBD-UHFFFAOYSA-N
MW968.28 g/mol
LogP12.62
Rot. Bonds6

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

methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (PubChem CID 159409035) has the molecular formula C52H65BBrClN4O6 and a molecular weight of 968.28 g/mol. Its IUPAC name is methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
PubChem CID159409035
Molecular FormulaC52H65BBrClN4O6
Molecular Weight968.28 g/mol
Exact Mass966.39
IUPAC Namemethyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(N)c1.Cl
InChIInChI=1S/C23H26N2O2.C16H18BrNO2.C13H20BNO2.ClH/c1-14-8-10-17(19(24)12-14)22-21(15-6-4-3-5-7-15)18-11-9-16(23(26)27-2)13-20(18)25-22;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14;/h8-13,15,25H,3-7,24H2,1-2H3;7-10,18H,2-6H2,1H3;6-8H,15H2,1-5H3;1H
InChIKeyUDQRAVOTHRALBD-UHFFFAOYSA-N
XLogP12.62
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.28
LogP ≤ 512.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The IUPAC name of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (CID 159409035) is methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.
What is the SMILES notation for methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The canonical SMILES for methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(N)c1.Cl.
What is the InChIKey of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The InChIKey is UDQRAVOTHRALBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C16H18BrNO2.C13H20BNO2.ClH/c1-14-8-10-17(19(24)12-14)22-21(15-6-4-3-5-7-15)18-11-9-16(23(26)27-2)13-20(18)25-22;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14;/h8-13,15,25H,3-7,24H2,1-2H3;7-10,18H,2-6H2,1H3;6-8H,15H2,1-5H3;1H.
What are the key properties of methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride has a molecular weight of 968.28 g/mol, XLogP of 12.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is sourced from PubChem (CID 159409035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).