cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C23H26ClNO3 — CID 15989849

IUPACcyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C23H26ClNO3/c1-14-21-19(11-16(12-20(21)26)17-9-5-6-10-18(17)24)25-22(14)23(27)28-13-15-7-3-2-4-8-15/h5-6,9-10,15-16,25H,2-4,7-8,11-13H2,1H3
InChIKeyZOFRAOYJHRDACB-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.63
Rot. Bonds4

About cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 15989849) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID15989849
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Namecyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C23H26ClNO3/c1-14-21-19(11-16(12-20(21)26)17-9-5-6-10-18(17)24)25-22(14)23(27)28-13-15-7-3-2-4-8-15/h5-6,9-10,15-16,25H,2-4,7-8,11-13H2,1H3
InChIKeyZOFRAOYJHRDACB-UHFFFAOYSA-N
XLogP5.63
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 15989849) is cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2.
What is the InChIKey of cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is ZOFRAOYJHRDACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-14-21-19(11-16(12-20(21)26)17-9-5-6-10-18(17)24)25-22(14)23(27)28-13-15-7-3-2-4-8-15/h5-6,9-10,15-16,25H,2-4,7-8,11-13H2,1H3.
What are the key properties of cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 399.92 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 15989849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).