1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid

C20H13F3N2O2 — CID 58306424

IUPAC1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4cnccc4c3)c12
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)16-8-14-4-6-25(18(14)17(9-16)19(26)27)11-12-1-2-15-10-24-5-3-13(15)7-12/h1-10H,11H2,(H,26,27)
InChIKeyYSYDBWPMNYEBLH-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.95
Rot. Bonds3

About 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid

1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid (PubChem CID 58306424) has the molecular formula C20H13F3N2O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid
PubChem CID58306424
Molecular FormulaC20H13F3N2O2
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Name1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4cnccc4c3)c12
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)16-8-14-4-6-25(18(14)17(9-16)19(26)27)11-12-1-2-15-10-24-5-3-13(15)7-12/h1-10H,11H2,(H,26,27)
InChIKeyYSYDBWPMNYEBLH-UHFFFAOYSA-N
XLogP4.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid 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 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid?
The IUPAC name of 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid (CID 58306424) is 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4cnccc4c3)c12.
What is the InChIKey of 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid?
The InChIKey is YSYDBWPMNYEBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2/c21-20(22,23)16-8-14-4-6-25(18(14)17(9-16)19(26)27)11-12-1-2-15-10-24-5-3-13(15)7-12/h1-10H,11H2,(H,26,27).
What are the key properties of 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid?
1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid has a molecular weight of 370.33 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylic acid is sourced from PubChem (CID 58306424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).