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

C32H25F3N2O2 — CID 67595068

IUPAC[2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(Cc1c[nH]c3ccccc13)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H25F3N2O2/c33-32(34,35)25-12-9-21(10-13-25)27-5-1-2-7-29(27)31(38)39-26-14-11-23-19-37(16-15-22(23)17-26)20-24-18-36-30-8-4-3-6-28(24)30/h1-14,17-18,36H,15-16,19-20H2
InChIKeyREWVZCXNCWUUES-UHFFFAOYSA-N
MW526.56 g/mol
LogP7.63
Rot. Bonds5

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

[2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67595068) has the molecular formula C32H25F3N2O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67595068
Molecular FormulaC32H25F3N2O2
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC Name[2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(Cc1c[nH]c3ccccc13)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H25F3N2O2/c33-32(34,35)25-12-9-21(10-13-25)27-5-1-2-7-29(27)31(38)39-26-14-11-23-19-37(16-15-22(23)17-26)20-24-18-36-30-8-4-3-6-28(24)30/h1-14,17-18,36H,15-16,19-20H2
InChIKeyREWVZCXNCWUUES-UHFFFAOYSA-N
XLogP7.63
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67595068) is [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(Cc1c[nH]c3ccccc13)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is REWVZCXNCWUUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O2/c33-32(34,35)25-12-9-21(10-13-25)27-5-1-2-7-29(27)31(38)39-26-14-11-23-19-37(16-15-22(23)17-26)20-24-18-36-30-8-4-3-6-28(24)30/h1-14,17-18,36H,15-16,19-20H2.
What are the key properties of [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 526.56 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67595068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).