methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate

C26H23F3N2O2 — CID 57248001

IUPACmethyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NCc1cn(Cc2ccccc2)c2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N2O2/c1-33-25(32)24(19-10-7-11-21(14-19)26(27,28)29)30-15-20-17-31(16-18-8-3-2-4-9-18)23-13-6-5-12-22(20)23/h2-14,17,24,30H,15-16H2,1H3
InChIKeyFUJAFNYMXKQUEP-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.71
Rot. Bonds7

About methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate

methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 57248001) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID57248001
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Namemethyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NCc1cn(Cc2ccccc2)c2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N2O2/c1-33-25(32)24(19-10-7-11-21(14-19)26(27,28)29)30-15-20-17-31(16-18-8-3-2-4-9-18)23-13-6-5-12-22(20)23/h2-14,17,24,30H,15-16H2,1H3
InChIKeyFUJAFNYMXKQUEP-UHFFFAOYSA-N
XLogP5.71
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 19796590
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
2-[(1-benzyl-5-methoxyindol-3-yl)methylamino]-2-phenylacetic acid
CID 19796681
2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 54427132
ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
CID 19796633
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83287622
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate (CID 57248001) is methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate is COC(=O)C(NCc1cn(Cc2ccccc2)c2ccccc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is FUJAFNYMXKQUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-33-25(32)24(19-10-7-11-21(14-19)26(27,28)29)30-15-20-17-31(16-18-8-3-2-4-9-18)23-13-6-5-12-22(20)23/h2-14,17,24,30H,15-16H2,1H3.
What are the key properties of methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 452.48 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 57248001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).