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

C22H24FNO3 — CID 4241408

IUPACcyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2
InChIInChI=1S/C22H24FNO3/c1-13-20-18(24-21(13)22(26)27-17-5-3-2-4-6-17)11-15(12-19(20)25)14-7-9-16(23)10-8-14/h7-10,15,17,24H,2-6,11-12H2,1H3
InChIKeyIIGUBCSMYHCTFE-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.86
Rot. Bonds3

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

cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 4241408) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID4241408
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Namecyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2
InChIInChI=1S/C22H24FNO3/c1-13-20-18(24-21(13)22(26)27-17-5-3-2-4-6-17)11-15(12-19(20)25)14-7-9-16(23)10-8-14/h7-10,15,17,24H,2-6,11-12H2,1H3
InChIKeyIIGUBCSMYHCTFE-UHFFFAOYSA-N
XLogP4.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 4241408) is cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2.
What is the InChIKey of cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is IIGUBCSMYHCTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-13-20-18(24-21(13)22(26)27-17-5-3-2-4-6-17)11-15(12-19(20)25)14-7-9-16(23)10-8-14/h7-10,15,17,24H,2-6,11-12H2,1H3.
What are the key properties of cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 4241408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).