methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate

C17H12F3NO3 — CID 162538485

IUPACmethyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1O
InChIInChI=1S/C17H12F3NO3/c1-24-16(22)15-9-12-8-11(4-7-14(12)21(15)23)10-2-5-13(6-3-10)17(18,19)20/h2-9,23H,1H3
InChIKeyXQGTYAHKPAYTLG-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.35
Rot. Bonds2

About methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate

methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate (PubChem CID 162538485) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
PubChem CID162538485
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Namemethyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1O
InChIInChI=1S/C17H12F3NO3/c1-24-16(22)15-9-12-8-11(4-7-14(12)21(15)23)10-2-5-13(6-3-10)17(18,19)20/h2-9,23H,1H3
InChIKeyXQGTYAHKPAYTLG-UHFFFAOYSA-N
XLogP4.35
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
The IUPAC name of methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate (CID 162538485) is methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
The canonical SMILES for methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate is COC(=O)c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1O.
What is the InChIKey of methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
The InChIKey is XQGTYAHKPAYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-24-16(22)15-9-12-8-11(4-7-14(12)21(15)23)10-2-5-13(6-3-10)17(18,19)20/h2-9,23H,1H3.
What are the key properties of methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate?
methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate has a molecular weight of 335.28 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-5-[4-(trifluoromethyl)phenyl]indole-2-carboxylate is sourced from PubChem (CID 162538485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).