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

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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).