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

C34H25F3N2O2 — CID 68979250

IUPACmethyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)cccc32)cc1
InChIInChI=1S/C34H25F3N2O2/c1-41-33(40)24-15-13-23(14-16-24)21-39-18-17-26-27(9-6-12-30(26)39)31-25(19-22-7-3-2-4-8-22)20-38-32-28(31)10-5-11-29(32)34(35,36)37/h2-18,20H,19,21H2,1H3
InChIKeyVMLQOQSASSNPGQ-UHFFFAOYSA-N
MW550.58 g/mol
LogP8.30
Rot. Bonds6

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

methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate (PubChem CID 68979250) has the molecular formula C34H25F3N2O2 and a molecular weight of 550.58 g/mol. Its IUPAC name is methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate
PubChem CID68979250
Molecular FormulaC34H25F3N2O2
Molecular Weight550.58 g/mol
Exact Mass550.19
IUPAC Namemethyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)cccc32)cc1
InChIInChI=1S/C34H25F3N2O2/c1-41-33(40)24-15-13-23(14-16-24)21-39-18-17-26-27(9-6-12-30(26)39)31-25(19-22-7-3-2-4-8-22)20-38-32-28(31)10-5-11-29(32)34(35,36)37/h2-18,20H,19,21H2,1H3
InChIKeyVMLQOQSASSNPGQ-UHFFFAOYSA-N
XLogP8.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
1-{2-[4-(6-Fluoro-1-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461300
1-{2-[4-(6-Trifluoromethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461336
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
Methyl 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoate
CID 49871896
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
Methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
CID 72948424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate (CID 68979250) is methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3c(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)cccc32)cc1.
What is the InChIKey of methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate?
The InChIKey is VMLQOQSASSNPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N2O2/c1-41-33(40)24-15-13-23(14-16-24)21-39-18-17-26-27(9-6-12-30(26)39)31-25(19-22-7-3-2-4-8-22)20-38-32-28(31)10-5-11-29(32)34(35,36)37/h2-18,20H,19,21H2,1H3.
What are the key properties of methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate?
methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate has a molecular weight of 550.58 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 68979250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).