cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane

C82H93BrCl3N5O12 — CID 158836253

IUPACcyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.ClC(Cl)(Cl)C1CCCO1.O=C(O)c1ccc2c(C3=CCCCC3)c[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1
InChIInChI=1S/C16H18BrNO2.C16H19NO2.C15H17NO2.C15H15NO2.C9H7NO2.C6H10O.C5H7Cl3O/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;2*17-15(18)11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;6-5(7,8)4-2-1-3-9-4/h7-10,18H,2-6H2,1H3;7-11,17H,2-6H2,1H3;6-10,16H,1-5H2,(H,17,18);4,6-9,16H,1-3,5H2,(H,17,18);1-5,10H,(H,11,12);1-5H2;4H,1-3H2
InChIKeyIXRGNISJDSZNFS-UHFFFAOYSA-N
MW1526.93 g/mol
LogP22.43
Rot. Bonds9

About cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane

cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane (PubChem CID 158836253) has the molecular formula C82H93BrCl3N5O12 and a molecular weight of 1526.93 g/mol. Its IUPAC name is cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane.

Molecular Properties

Compound Namecyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane
PubChem CID158836253
Molecular FormulaC82H93BrCl3N5O12
Molecular Weight1526.93 g/mol
Exact Mass1523.51
IUPAC Namecyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.ClC(Cl)(Cl)C1CCCO1.O=C(O)c1ccc2c(C3=CCCCC3)c[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1
InChIInChI=1S/C16H18BrNO2.C16H19NO2.C15H17NO2.C15H15NO2.C9H7NO2.C6H10O.C5H7Cl3O/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;2*17-15(18)11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;6-5(7,8)4-2-1-3-9-4/h7-10,18H,2-6H2,1H3;7-11,17H,2-6H2,1H3;6-10,16H,1-5H2,(H,17,18);4,6-9,16H,1-3,5H2,(H,17,18);1-5,10H,(H,11,12);1-5H2;4H,1-3H2
InChIKeyIXRGNISJDSZNFS-UHFFFAOYSA-N
XLogP22.43
TPSA269.75 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.93
LogP ≤ 522.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane with MolForge

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Related Compounds

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3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;bis(1H-indole-6-carboxylic acid);methane;bis(methyl 3-cyclohexyl-1H-indole-6-carboxylate);methyl 1H-indole-6-carboxylate;triethylsilane
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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane?
The IUPAC name of cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane (CID 158836253) is cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane.
What is the SMILES notation for cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane?
The canonical SMILES for cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane is COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.ClC(Cl)(Cl)C1CCCO1.O=C(O)c1ccc2c(C3=CCCCC3)c[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane?
The InChIKey is IXRGNISJDSZNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2.C16H19NO2.C15H17NO2.C15H15NO2.C9H7NO2.C6H10O.C5H7Cl3O/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-19-16(18)12-7-8-13-14(10-17-15(13)9-12)11-5-3-2-4-6-11;2*17-15(18)11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6;6-5(7,8)4-2-1-3-9-4/h7-10,18H,2-6H2,1H3;7-11,17H,2-6H2,1H3;6-10,16H,1-5H2,(H,17,18);4,6-9,16H,1-3,5H2,(H,17,18);1-5,10H,(H,11,12);1-5H2;4H,1-3H2.
What are the key properties of cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane?
cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane has a molecular weight of 1526.93 g/mol, XLogP of 22.43, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;3-(cyclohexen-1-yl)-1H-indole-6-carboxylic acid;3-cyclohexyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;2-(trichloromethyl)oxolane is sourced from PubChem (CID 158836253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).