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

C33H24F3N3O2 — CID 25226513

IUPAC5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc12
InChIInChI=1S/C33H24F3N3O2/c34-33(35,36)28-11-5-10-25-30(23(18-39-31(25)28)14-20-6-2-1-3-7-20)22-9-4-8-21(15-22)17-37-24-12-13-29-26(16-24)27(19-38-29)32(40)41/h1-13,15-16,18-19,37-38H,14,17H2,(H,40,41)
InChIKeyNKFXLWOZHOHENO-UHFFFAOYSA-N
MW551.57 g/mol
LogP8.30
Rot. Bonds7

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

5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid (PubChem CID 25226513) has the molecular formula C33H24F3N3O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid
PubChem CID25226513
Molecular FormulaC33H24F3N3O2
Molecular Weight551.57 g/mol
Exact Mass551.18
IUPAC Name5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc12
InChIInChI=1S/C33H24F3N3O2/c34-33(35,36)28-11-5-10-25-30(23(18-39-31(25)28)14-20-6-2-1-3-7-20)22-9-4-8-21(15-22)17-37-24-12-13-29-26(16-24)27(19-38-29)32(40)41/h1-13,15-16,18-19,37-38H,14,17H2,(H,40,41)
InChIKeyNKFXLWOZHOHENO-UHFFFAOYSA-N
XLogP8.30
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-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]-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid (CID 25226513) is 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc12.
What is the InChIKey of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid?
The InChIKey is NKFXLWOZHOHENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3N3O2/c34-33(35,36)28-11-5-10-25-30(23(18-39-31(25)28)14-20-6-2-1-3-7-20)22-9-4-8-21(15-22)17-37-24-12-13-29-26(16-24)27(19-38-29)32(40)41/h1-13,15-16,18-19,37-38H,14,17H2,(H,40,41).
What are the key properties of 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid?
5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid has a molecular weight of 551.57 g/mol, XLogP of 8.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 25226513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).