isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate

C23H21FN2O2 — CID 124518902

IUPACisoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate
SMILESO=C(Oc1cccc2cnccc12)c1cn(CCCCCF)c2ccccc12
InChIInChI=1S/C23H21FN2O2/c24-12-4-1-5-14-26-16-20(19-8-2-3-9-21(19)26)23(27)28-22-10-6-7-17-15-25-13-11-18(17)22/h2-3,6-11,13,15-16H,1,4-5,12,14H2
InChIKeyVDXHSBSNZLWZEP-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.55
Rot. Bonds7

About isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate

isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate (PubChem CID 124518902) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate.

Molecular Properties

Compound Nameisoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate
PubChem CID124518902
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Nameisoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate
SMILESO=C(Oc1cccc2cnccc12)c1cn(CCCCCF)c2ccccc12
InChIInChI=1S/C23H21FN2O2/c24-12-4-1-5-14-26-16-20(19-8-2-3-9-21(19)26)23(27)28-22-10-6-7-17-15-25-13-11-18(17)22/h2-3,6-11,13,15-16H,1,4-5,12,14H2
InChIKeyVDXHSBSNZLWZEP-UHFFFAOYSA-N
XLogP5.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate?
The IUPAC name of isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate (CID 124518902) is isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate.
What is the SMILES notation for isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate?
The canonical SMILES for isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate is O=C(Oc1cccc2cnccc12)c1cn(CCCCCF)c2ccccc12.
What is the InChIKey of isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate?
The InChIKey is VDXHSBSNZLWZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2/c24-12-4-1-5-14-26-16-20(19-8-2-3-9-21(19)26)23(27)28-22-10-6-7-17-15-25-13-11-18(17)22/h2-3,6-11,13,15-16H,1,4-5,12,14H2.
What are the key properties of isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate?
isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-5-yl 1-(5-fluoropentyl)indole-3-carboxylate is sourced from PubChem (CID 124518902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).