lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide

C55H75BrILiN3NaO7 — CID 161038403

IUPAClithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide
SMILESC.CI.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C)n(C)c2c1.Cc1c(C2CCCC2)c2ccc(C(=O)O)cc2n1C.[CH2-]CCC.[Li+].[Na+].[OH-]
InChIInChI=1S/C17H21NO2.C16H18BrNO2.C16H19NO2.C4H9.CH3I.CH4.Li.Na.H2O/c1-11-16(12-6-4-5-7-12)14-9-8-13(17(19)20-3)10-15(14)18(11)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-10-15(11-5-3-4-6-11)13-8-7-12(16(18)19)9-14(13)17(10)2;1-3-4-2;1-2;;;;/h8-10,12H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3,(H,18,19);1,3-4H2,2H3;1H3;1H4;;;1H2/q;;;-1;;;2*+1;/p-1
InChIKeyBGJRSKWLKFWWGK-UHFFFAOYSA-M
MW1126.96 g/mol
LogP9.30
Rot. Bonds7

About lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide

lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide (PubChem CID 161038403) has the molecular formula C55H75BrILiN3NaO7 and a molecular weight of 1126.96 g/mol. Its IUPAC name is lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide
PubChem CID161038403
Molecular FormulaC55H75BrILiN3NaO7
Molecular Weight1126.96 g/mol
Exact Mass1125.39
IUPAC Namelithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide
SMILESC.CI.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C)n(C)c2c1.Cc1c(C2CCCC2)c2ccc(C(=O)O)cc2n1C.[CH2-]CCC.[Li+].[Na+].[OH-]
InChIInChI=1S/C17H21NO2.C16H18BrNO2.C16H19NO2.C4H9.CH3I.CH4.Li.Na.H2O/c1-11-16(12-6-4-5-7-12)14-9-8-13(17(19)20-3)10-15(14)18(11)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-10-15(11-5-3-4-6-11)13-8-7-12(16(18)19)9-14(13)17(10)2;1-3-4-2;1-2;;;;/h8-10,12H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3,(H,18,19);1,3-4H2,2H3;1H3;1H4;;;1H2/q;;;-1;;;2*+1;/p-1
InChIKeyBGJRSKWLKFWWGK-UHFFFAOYSA-M
XLogP9.30
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.96
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
methyl 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
CID 66969307
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
CID 58765170
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
CID 68921984
methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
CID 23152709
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836
ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166835
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate
CID 160932506
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide?
The IUPAC name of lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide (CID 161038403) is lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide.
What is the SMILES notation for lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide?
The canonical SMILES for lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide is C.CI.COC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.COC(=O)c1ccc2c(C3CCCC3)c(C)n(C)c2c1.Cc1c(C2CCCC2)c2ccc(C(=O)O)cc2n1C.[CH2-]CCC.[Li+].[Na+].[OH-].
What is the InChIKey of lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide?
The InChIKey is BGJRSKWLKFWWGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO2.C16H18BrNO2.C16H19NO2.C4H9.CH3I.CH4.Li.Na.H2O/c1-11-16(12-6-4-5-7-12)14-9-8-13(17(19)20-3)10-15(14)18(11)2;1-18-13-9-11(16(19)20-2)7-8-12(13)14(15(18)17)10-5-3-4-6-10;1-10-15(11-5-3-4-6-11)13-8-7-12(16(18)19)9-14(13)17(10)2;1-3-4-2;1-2;;;;/h8-10,12H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3;7-9,11H,3-6H2,1-2H3,(H,18,19);1,3-4H2,2H3;1H3;1H4;;;1H2/q;;;-1;;;2*+1;/p-1.
What are the key properties of lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide?
lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide has a molecular weight of 1126.96 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;butane;3-cyclopentyl-1,2-dimethylindole-6-carboxylic acid;iodomethane;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate;hydroxide is sourced from PubChem (CID 161038403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).