ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride

C27H26ClF3N2O2 — CID 67883986

IUPACethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
SMILESCCOC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccccc12.Cl
InChIInChI=1S/C27H25F3N2O2.ClH/c1-2-34-26(33)25(31-16-20-11-8-12-21(15-20)27(28,29)30)23-18-32(17-19-9-4-3-5-10-19)24-14-7-6-13-22(23)24;/h3-15,18,25,31H,2,16-17H2,1H3;1H
InChIKeyUJRTWVHXNUBJJP-UHFFFAOYSA-N
MW502.96 g/mol
LogP6.52
Rot. Bonds8

About ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride

ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride (PubChem CID 67883986) has the molecular formula C27H26ClF3N2O2 and a molecular weight of 502.96 g/mol. Its IUPAC name is ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
PubChem CID67883986
Molecular FormulaC27H26ClF3N2O2
Molecular Weight502.96 g/mol
Exact Mass502.16
IUPAC Nameethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
SMILESCCOC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccccc12.Cl
InChIInChI=1S/C27H25F3N2O2.ClH/c1-2-34-26(33)25(31-16-20-11-8-12-21(15-20)27(28,29)30)23-18-32(17-19-9-4-3-5-10-19)24-14-7-6-13-22(23)24;/h3-15,18,25,31H,2,16-17H2,1H3;1H
InChIKeyUJRTWVHXNUBJJP-UHFFFAOYSA-N
XLogP6.52
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 19796590
2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 54427132
methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 57248001
2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
CID 67883855
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
CID 19796633
ethyl (3R)-3-(2-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 7298836
3-(1-ethylindol-3-yl)-3-(3-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42801362
N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 54046774
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83287622
N-(3-fluoro-2-methylphenyl)-2-oxo-2-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetamide
CID 17234190
2-(1-ethylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112539174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride?
The IUPAC name of ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride (CID 67883986) is ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride is CCOC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccccc12.Cl.
What is the InChIKey of ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride?
The InChIKey is UJRTWVHXNUBJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2.ClH/c1-2-34-26(33)25(31-16-20-11-8-12-21(15-20)27(28,29)30)23-18-32(17-19-9-4-3-5-10-19)24-14-7-6-13-22(23)24;/h3-15,18,25,31H,2,16-17H2,1H3;1H.
What are the key properties of ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride?
ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride has a molecular weight of 502.96 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride is sourced from PubChem (CID 67883986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).