ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate

C30H27ClF3N3O4 — CID 164611202

IUPACethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2cccc(C(F)(F)F)c2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H27ClF3N3O4/c1-2-41-29(40)20-10-12-22(13-11-20)37(26(38)17-31)27(24-18-36-25-9-4-3-8-23(24)25)28(39)35-15-14-19-6-5-7-21(16-19)30(32,33)34/h3-13,16,18,27,36H,2,14-15,17H2,1H3,(H,35,39)
InChIKeyHTUGCMGABUMCQG-UHFFFAOYSA-N
MW586.01 g/mol
LogP6.04
Rot. Bonds10

About ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate

ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate (PubChem CID 164611202) has the molecular formula C30H27ClF3N3O4 and a molecular weight of 586.01 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate
PubChem CID164611202
Molecular FormulaC30H27ClF3N3O4
Molecular Weight586.01 g/mol
Exact Mass585.16
IUPAC Nameethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2cccc(C(F)(F)F)c2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H27ClF3N3O4/c1-2-41-29(40)20-10-12-22(13-11-20)37(26(38)17-31)27(24-18-36-25-9-4-3-8-23(24)25)28(39)35-15-14-19-6-5-7-21(16-19)30(32,33)34/h3-13,16,18,27,36H,2,14-15,17H2,1H3,(H,35,39)
InChIKeyHTUGCMGABUMCQG-UHFFFAOYSA-N
XLogP6.04
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate (CID 164611202) is ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2cccc(C(F)(F)F)c2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate?
The InChIKey is HTUGCMGABUMCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O4/c1-2-41-29(40)20-10-12-22(13-11-20)37(26(38)17-31)27(24-18-36-25-9-4-3-8-23(24)25)28(39)35-15-14-19-6-5-7-21(16-19)30(32,33)34/h3-13,16,18,27,36H,2,14-15,17H2,1H3,(H,35,39).
What are the key properties of ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate?
ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate has a molecular weight of 586.01 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroacetyl)-[1-(1H-indol-3-yl)-2-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]amino]benzoate is sourced from PubChem (CID 164611202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).