quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate

C25H23FN2O2 — CID 102128081

IUPACquinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1cn(CC2CCCCC2)c2ccc(F)cc12
InChIInChI=1S/C25H23FN2O2/c26-19-11-12-22-20(14-19)21(16-28(22)15-17-6-2-1-3-7-17)25(29)30-23-10-4-8-18-9-5-13-27-24(18)23/h4-5,8-14,16-17H,1-3,6-7,15H2
InChIKeyJJNYIJSMUYAORU-UHFFFAOYSA-N
MW402.47 g/mol
LogP6.13
Rot. Bonds4

About quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate

quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate (PubChem CID 102128081) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate
PubChem CID102128081
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Namequinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1cn(CC2CCCCC2)c2ccc(F)cc12
InChIInChI=1S/C25H23FN2O2/c26-19-11-12-22-20(14-19)21(16-28(22)15-17-6-2-1-3-7-17)25(29)30-23-10-4-8-18-9-5-13-27-24(18)23/h4-5,8-14,16-17H,1-3,6-7,15H2
InChIKeyJJNYIJSMUYAORU-UHFFFAOYSA-N
XLogP6.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate?
The IUPAC name of quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate (CID 102128081) is quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate.
What is the SMILES notation for quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate?
The canonical SMILES for quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate is O=C(Oc1cccc2cccnc12)c1cn(CC2CCCCC2)c2ccc(F)cc12.
What is the InChIKey of quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate?
The InChIKey is JJNYIJSMUYAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c26-19-11-12-22-20(14-19)21(16-28(22)15-17-6-2-1-3-7-17)25(29)30-23-10-4-8-18-9-5-13-27-24(18)23/h4-5,8-14,16-17H,1-3,6-7,15H2.
What are the key properties of quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate?
quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 1-(cyclohexylmethyl)-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 102128081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).