2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride

C32H28ClF3N2O2 — CID 67883595

IUPAC2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1c(Cc2ccccc2)n(C(NCc2cccc(C(F)(F)F)c2)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H27F3N2O2.ClH/c33-32(34,35)25-15-9-12-23(18-25)21-36-31(24-13-5-2-6-14-24)37-28-17-8-7-16-26(28)27(20-30(38)39)29(37)19-22-10-3-1-4-11-22;/h1-18,31,36H,19-21H2,(H,38,39);1H
InChIKeySHBHMRXTFMEEBF-UHFFFAOYSA-N
MW565.04 g/mol
LogP7.64
Rot. Bonds9

About 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride

2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride (PubChem CID 67883595) has the molecular formula C32H28ClF3N2O2 and a molecular weight of 565.04 g/mol. Its IUPAC name is 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride
PubChem CID67883595
Molecular FormulaC32H28ClF3N2O2
Molecular Weight565.04 g/mol
Exact Mass564.18
IUPAC Name2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1c(Cc2ccccc2)n(C(NCc2cccc(C(F)(F)F)c2)c2ccccc2)c2ccccc12
InChIInChI=1S/C32H27F3N2O2.ClH/c33-32(34,35)25-15-9-12-23(18-25)21-36-31(24-13-5-2-6-14-24)37-28-17-8-7-16-26(28)27(20-30(38)39)29(37)19-22-10-3-1-4-11-22;/h1-18,31,36H,19-21H2,(H,38,39);1H
InChIKeySHBHMRXTFMEEBF-UHFFFAOYSA-N
XLogP7.64
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride (CID 67883595) is 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride is Cl.O=C(O)Cc1c(Cc2ccccc2)n(C(NCc2cccc(C(F)(F)F)c2)c2ccccc2)c2ccccc12.
What is the InChIKey of 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride?
The InChIKey is SHBHMRXTFMEEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O2.ClH/c33-32(34,35)25-15-9-12-23(18-25)21-36-31(24-13-5-2-6-14-24)37-28-17-8-7-16-26(28)27(20-30(38)39)29(37)19-22-10-3-1-4-11-22;/h1-18,31,36H,19-21H2,(H,38,39);1H.
What are the key properties of 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride?
2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride has a molecular weight of 565.04 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67883595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).