4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid

C33H23F3N2O2 — CID 68979404

IUPAC4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)cccc32)cc1
InChIInChI=1S/C33H23F3N2O2/c34-33(35,36)28-10-4-9-27-30(24(19-37-31(27)28)18-21-6-2-1-3-7-21)26-8-5-11-29-25(26)16-17-38(29)20-22-12-14-23(15-13-22)32(39)40/h1-17,19H,18,20H2,(H,39,40)
InChIKeyLLTIMJBBIPWROP-UHFFFAOYSA-N
MW536.55 g/mol
LogP8.21
Rot. Bonds6

About 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid

4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 68979404) has the molecular formula C33H23F3N2O2 and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid
PubChem CID68979404
Molecular FormulaC33H23F3N2O2
Molecular Weight536.55 g/mol
Exact Mass536.17
IUPAC Name4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc3c(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)cccc32)cc1
InChIInChI=1S/C33H23F3N2O2/c34-33(35,36)28-10-4-9-27-30(24(19-37-31(27)28)18-21-6-2-1-3-7-21)26-8-5-11-29-25(26)16-17-38(29)20-22-12-14-23(15-13-22)32(39)40/h1-17,19H,18,20H2,(H,39,40)
InChIKeyLLTIMJBBIPWROP-UHFFFAOYSA-N
XLogP8.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid (CID 68979404) is 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc3c(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)cccc32)cc1.
What is the InChIKey of 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is LLTIMJBBIPWROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N2O2/c34-33(35,36)28-10-4-9-27-30(24(19-37-31(27)28)18-21-6-2-1-3-7-21)26-8-5-11-29-25(26)16-17-38(29)20-22-12-14-23(15-13-22)32(39)40/h1-17,19H,18,20H2,(H,39,40).
What are the key properties of 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid?
4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 536.55 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 68979404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).