ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate

C31H24ClF3N2O6 — CID 66657613

IUPACethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccnc4cc(Cl)ccc34)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H24ClF3N2O6/c1-3-40-28(38)17-26-29(30(39)41-4-2)23-16-21(42-27-13-14-36-24-15-18(32)5-11-22(24)27)10-12-25(23)37(26)19-6-8-20(9-7-19)43-31(33,34)35/h5-16H,3-4,17H2,1-2H3
InChIKeyJLRXLCGBMFQFNB-UHFFFAOYSA-N
MW612.99 g/mol
LogP7.81
Rot. Bonds9

About ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate

ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate (PubChem CID 66657613) has the molecular formula C31H24ClF3N2O6 and a molecular weight of 612.99 g/mol. Its IUPAC name is ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate
PubChem CID66657613
Molecular FormulaC31H24ClF3N2O6
Molecular Weight612.99 g/mol
Exact Mass612.13
IUPAC Nameethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccnc4cc(Cl)ccc34)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H24ClF3N2O6/c1-3-40-28(38)17-26-29(30(39)41-4-2)23-16-21(42-27-13-14-36-24-15-18(32)5-11-22(24)27)10-12-25(23)37(26)19-6-8-20(9-7-19)43-31(33,34)35/h5-16H,3-4,17H2,1-2H3
InChIKeyJLRXLCGBMFQFNB-UHFFFAOYSA-N
XLogP7.81
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate (CID 66657613) is ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccnc4cc(Cl)ccc34)ccc2n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate?
The InChIKey is JLRXLCGBMFQFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N2O6/c1-3-40-28(38)17-26-29(30(39)41-4-2)23-16-21(42-27-13-14-36-24-15-18(32)5-11-22(24)27)10-12-25(23)37(26)19-6-8-20(9-7-19)43-31(33,34)35/h5-16H,3-4,17H2,1-2H3.
What are the key properties of ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate?
ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate has a molecular weight of 612.99 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-chloroquinolin-4-yl)oxy-2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate is sourced from PubChem (CID 66657613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).