ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate

C23H23F3N2O4 — CID 19796633

IUPACethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(CC(NCc2cccc(C(F)(F)F)c2)C(=O)OC)c2ccccc21
InChIInChI=1S/C23H23F3N2O4/c1-3-32-22(30)28-14-16(18-9-4-5-10-20(18)28)12-19(21(29)31-2)27-13-15-7-6-8-17(11-15)23(24,25)26/h4-11,14,19,27H,3,12-13H2,1-2H3
InChIKeyIVIIZHAWFYBGSK-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.54
Rot. Bonds7

About ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate

ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate (PubChem CID 19796633) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
PubChem CID19796633
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Nameethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(CC(NCc2cccc(C(F)(F)F)c2)C(=O)OC)c2ccccc21
InChIInChI=1S/C23H23F3N2O4/c1-3-32-22(30)28-14-16(18-9-4-5-10-20(18)28)12-19(21(29)31-2)27-13-15-7-6-8-17(11-15)23(24,25)26/h4-11,14,19,27H,3,12-13H2,1-2H3
InChIKeyIVIIZHAWFYBGSK-UHFFFAOYSA-N
XLogP4.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
CID 67883855
[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate
CID 90281040
ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 57248001
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate
CID 10074398

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate?
The IUPAC name of ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate (CID 19796633) is ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate?
The canonical SMILES for ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate is CCOC(=O)n1cc(CC(NCc2cccc(C(F)(F)F)c2)C(=O)OC)c2ccccc21.
What is the InChIKey of ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate?
The InChIKey is IVIIZHAWFYBGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-3-32-22(30)28-14-16(18-9-4-5-10-20(18)28)12-19(21(29)31-2)27-13-15-7-6-8-17(11-15)23(24,25)26/h4-11,14,19,27H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate?
ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate has a molecular weight of 448.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate is sourced from PubChem (CID 19796633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).