[2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C33H27F3N2O2 — CID 67594694

IUPAC[2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCn1cc(CN2CCc3cc(OC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C2)c2ccccc21
InChIInChI=1S/C33H27F3N2O2/c1-37-19-25(29-7-4-5-9-31(29)37)21-38-17-16-23-18-27(15-12-24(23)20-38)40-32(39)30-8-3-2-6-28(30)22-10-13-26(14-11-22)33(34,35)36/h2-15,18-19H,16-17,20-21H2,1H3
InChIKeyPXRMYOFHLUDRGX-UHFFFAOYSA-N
MW540.59 g/mol
LogP7.64
Rot. Bonds5

About [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67594694) has the molecular formula C33H27F3N2O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67594694
Molecular FormulaC33H27F3N2O2
Molecular Weight540.59 g/mol
Exact Mass540.20
IUPAC Name[2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCn1cc(CN2CCc3cc(OC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C2)c2ccccc21
InChIInChI=1S/C33H27F3N2O2/c1-37-19-25(29-7-4-5-9-31(29)37)21-38-17-16-23-18-27(15-12-24(23)20-38)40-32(39)30-8-3-2-6-28(30)22-10-13-26(14-11-22)33(34,35)36/h2-15,18-19H,16-17,20-21H2,1H3
InChIKeyPXRMYOFHLUDRGX-UHFFFAOYSA-N
XLogP7.64
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

5-fluoro-PB-22
CID 72710774
NM-2201
CID 91864534
1-(cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71711120
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
FUB-PB-22 compound
CID 91936864
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
6,7-Dimethyl-3-((methyl-(2-(methyl-((1-(3-(trifluoromethyl)phenyl)indol-3-yl)methyl)amino)ethyl)amino)methyl)chromen-4-one
CID 5327044
Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
[(1-{3-[(6-Benzoyl-1-Propyl-2-Naphthyl)oxy]propyl}-1h-Indol-5-Yl)oxy]acetic Acid
CID 16090857
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
3-Methyl quinoline, 8b
CID 44472985
Biarylether amide quinoline, 4d
CID 44472994

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67594694) is [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is Cn1cc(CN2CCc3cc(OC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C2)c2ccccc21.
What is the InChIKey of [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is PXRMYOFHLUDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O2/c1-37-19-25(29-7-4-5-9-31(29)37)21-38-17-16-23-18-27(15-12-24(23)20-38)40-32(39)30-8-3-2-6-28(30)22-10-13-26(14-11-22)33(34,35)36/h2-15,18-19H,16-17,20-21H2,1H3.
What are the key properties of [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 540.59 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylindol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67594694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).