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

C23H26ClNO3 — CID 15989937

IUPAC(4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C23H26ClNO3/c1-13-7-9-16(10-8-13)28-23(27)22-14(2)21-19(25-22)11-15(12-20(21)26)17-5-3-4-6-18(17)24/h3-6,13,15-16,25H,7-12H2,1-2H3
InChIKeyKBKGYCXQGWBLLU-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.62
Rot. Bonds3

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

(4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 15989937) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID15989937
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C23H26ClNO3/c1-13-7-9-16(10-8-13)28-23(27)22-14(2)21-19(25-22)11-15(12-20(21)26)17-5-3-4-6-18(17)24/h3-6,13,15-16,25H,7-12H2,1-2H3
InChIKeyKBKGYCXQGWBLLU-UHFFFAOYSA-N
XLogP5.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 15989937) is (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2.
What is the InChIKey of (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is KBKGYCXQGWBLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-13-7-9-16(10-8-13)28-23(27)22-14(2)21-19(25-22)11-15(12-20(21)26)17-5-3-4-6-18(17)24/h3-6,13,15-16,25H,7-12H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
(4-methylcyclohexyl) 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 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 15989937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).