quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate

C25H17FN2O2 — CID 91936864

IUPACquinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2
InChIKeyROHVURVXAOMRJY-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.60
Rot. Bonds4

About quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate

quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate (PubChem CID 91936864) has the molecular formula C25H17FN2O2 and a molecular weight of 396.42 g/mol. Its IUPAC name is quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
PubChem CID91936864
Molecular FormulaC25H17FN2O2
Molecular Weight396.42 g/mol
Exact Mass396.13
IUPAC Namequinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILESO=C(Oc1cccc2cccnc12)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2
InChIKeyROHVURVXAOMRJY-UHFFFAOYSA-N
XLogP5.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.60
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-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The IUPAC name of quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate (CID 91936864) is quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate.
What is the SMILES notation for quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The canonical SMILES for quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate is O=C(Oc1cccc2cccnc12)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The InChIKey is ROHVURVXAOMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O2/c26-19-12-10-17(11-13-19)15-28-16-21(20-7-1-2-8-22(20)28)25(29)30-23-9-3-5-18-6-4-14-27-24(18)23/h1-14,16H,15H2.
What are the key properties of quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
quinolin-8-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 5.60, 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-[(4-fluorophenyl)methyl]indole-3-carboxylate is sourced from PubChem (CID 91936864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).