5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid

C34H26F3N3O2 — CID 25225195

IUPAC5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc21
InChIInChI=1S/C34H26F3N3O2/c1-40-29-14-13-26(17-24(29)18-30(40)33(41)42)38-19-22-9-5-10-23(16-22)31-25(15-21-7-3-2-4-8-21)20-39-32-27(31)11-6-12-28(32)34(35,36)37/h2-14,16-18,20,38H,15,19H2,1H3,(H,41,42)
InChIKeyLJTOKYZAWXNJTJ-UHFFFAOYSA-N
MW565.60 g/mol
LogP8.31
Rot. Bonds7

About 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid

5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid (PubChem CID 25225195) has the molecular formula C34H26F3N3O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid
PubChem CID25225195
Molecular FormulaC34H26F3N3O2
Molecular Weight565.60 g/mol
Exact Mass565.20
IUPAC Name5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc21
InChIInChI=1S/C34H26F3N3O2/c1-40-29-14-13-26(17-24(29)18-30(40)33(41)42)38-19-22-9-5-10-23(16-22)31-25(15-21-7-3-2-4-8-21)20-39-32-27(31)11-6-12-28(32)34(35,36)37/h2-14,16-18,20,38H,15,19H2,1H3,(H,41,42)
InChIKeyLJTOKYZAWXNJTJ-UHFFFAOYSA-N
XLogP8.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-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 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid (CID 25225195) is 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)ccc21.
What is the InChIKey of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid?
The InChIKey is LJTOKYZAWXNJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N3O2/c1-40-29-14-13-26(17-24(29)18-30(40)33(41)42)38-19-22-9-5-10-23(16-22)31-25(15-21-7-3-2-4-8-21)20-39-32-27(31)11-6-12-28(32)34(35,36)37/h2-14,16-18,20,38H,15,19H2,1H3,(H,41,42).
What are the key properties of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid?
5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid has a molecular weight of 565.60 g/mol, XLogP of 8.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 25225195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).