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

C22H24ClNO3 — CID 15989883

IUPACcyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C22H24ClNO3/c1-13-20-18(24-21(13)22(26)27-15-7-3-2-4-8-15)11-14(12-19(20)25)16-9-5-6-10-17(16)23/h5-6,9-10,14-15,24H,2-4,7-8,11-12H2,1H3
InChIKeyFCTYOYVZUZDBRZ-UHFFFAOYSA-N
MW385.89 g/mol
LogP5.38
Rot. Bonds3

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

cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 15989883) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID15989883
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Namecyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C22H24ClNO3/c1-13-20-18(24-21(13)22(26)27-15-7-3-2-4-8-15)11-14(12-19(20)25)16-9-5-6-10-17(16)23/h5-6,9-10,14-15,24H,2-4,7-8,11-12H2,1H3
InChIKeyFCTYOYVZUZDBRZ-UHFFFAOYSA-N
XLogP5.38
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 15989883) is cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccccc1Cl)C2.
What is the InChIKey of cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is FCTYOYVZUZDBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-13-20-18(24-21(13)22(26)27-15-7-3-2-4-8-15)11-14(12-19(20)25)16-9-5-6-10-17(16)23/h5-6,9-10,14-15,24H,2-4,7-8,11-12H2,1H3.
What are the key properties of cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 385.89 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 15989883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).