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

C23H26FNO3 — CID 5125839

IUPACcyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2
InChIInChI=1S/C23H26FNO3/c1-14-21-19(11-17(12-20(21)26)16-7-9-18(24)10-8-16)25-22(14)23(27)28-13-15-5-3-2-4-6-15/h7-10,15,17,25H,2-6,11-13H2,1H3
InChIKeyBLKBFRWEZKDRDP-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.11
Rot. Bonds4

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

cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 5125839) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID5125839
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Namecyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2
InChIInChI=1S/C23H26FNO3/c1-14-21-19(11-17(12-20(21)26)16-7-9-18(24)10-8-16)25-22(14)23(27)28-13-15-5-3-2-4-6-15/h7-10,15,17,25H,2-6,11-13H2,1H3
InChIKeyBLKBFRWEZKDRDP-UHFFFAOYSA-N
XLogP5.11
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 5125839) is cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2.
What is the InChIKey of cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is BLKBFRWEZKDRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-14-21-19(11-17(12-20(21)26)16-7-9-18(24)10-8-16)25-22(14)23(27)28-13-15-5-3-2-4-6-15/h7-10,15,17,25H,2-6,11-13H2,1H3.
What are the key properties of cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 383.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 5125839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).