methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane

C55H70BrN3O7 — CID 159060960

IUPACmethyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane
SMILESCC1CCCO1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)cn(C)c2c1
InChIInChI=1S/C17H20BrNO2.C17H21NO2.C16H19NO2.C5H10O/c1-19-14-10-12(17(20)21-2)8-9-13(14)15(16(19)18)11-6-4-3-5-7-11;1-18-11-15(12-6-4-3-5-7-12)14-9-8-13(10-16(14)18)17(19)20-2;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;1-5-3-2-4-6-5/h8-11H,3-7H2,1-2H3;8-12H,3-7H2,1-2H3;7-11,17H,2-6H2,1H3;5H,2-4H2,1H3
InChIKeyJYLRPZIKOUPCAY-UHFFFAOYSA-N
MW965.08 g/mol
LogP13.98
Rot. Bonds6

About methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane

methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane (PubChem CID 159060960) has the molecular formula C55H70BrN3O7 and a molecular weight of 965.08 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane
PubChem CID159060960
Molecular FormulaC55H70BrN3O7
Molecular Weight965.08 g/mol
Exact Mass963.44
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane
SMILESCC1CCCO1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)cn(C)c2c1
InChIInChI=1S/C17H20BrNO2.C17H21NO2.C16H19NO2.C5H10O/c1-19-14-10-12(17(20)21-2)8-9-13(14)15(16(19)18)11-6-4-3-5-7-11;1-18-11-15(12-6-4-3-5-7-12)14-9-8-13(10-16(14)18)17(19)20-2;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;1-5-3-2-4-6-5/h8-11H,3-7H2,1-2H3;8-12H,3-7H2,1-2H3;7-11,17H,2-6H2,1H3;5H,2-4H2,1H3
InChIKeyJYLRPZIKOUPCAY-UHFFFAOYSA-N
XLogP13.98
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.08
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane with MolForge

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Related Compounds

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3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one;3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(4,4-difluorocyclohexyl)-1-methylindole-6-carboxylate;methyl 3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)-1-methylindole-6-carboxylate;methyl 1-methyl-3-(4-oxocyclohexyl)indole-6-carboxylate;molecular bromine;molecular hydrogen
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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane (CID 159060960) is methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane is CC1CCCO1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)cn(C)c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane?
The InChIKey is JYLRPZIKOUPCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2.C17H21NO2.C16H19NO2.C5H10O/c1-19-14-10-12(17(20)21-2)8-9-13(14)15(16(19)18)11-6-4-3-5-7-11;1-18-11-15(12-6-4-3-5-7-12)14-9-8-13(10-16(14)18)17(19)20-2;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;1-5-3-2-4-6-5/h8-11H,3-7H2,1-2H3;8-12H,3-7H2,1-2H3;7-11,17H,2-6H2,1H3;5H,2-4H2,1H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane?
methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane has a molecular weight of 965.08 g/mol, XLogP of 13.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-methylindole-6-carboxylate;2-methyloxolane is sourced from PubChem (CID 159060960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).