ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate

C29H23F3N4O3 — CID 126293032

IUPACethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C29H23F3N4O3/c1-3-39-26(37)17-35-18(2)23(21-11-5-7-14-25(21)35)16-33-36-27(19-9-8-10-20(15-19)29(30,31)32)34-24-13-6-4-12-22(24)28(36)38/h4-16H,3,17H2,1-2H3
InChIKeyXEMQTVJLKMATDL-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.79
Rot. Bonds6

About ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate

ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate (PubChem CID 126293032) has the molecular formula C29H23F3N4O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate
PubChem CID126293032
Molecular FormulaC29H23F3N4O3
Molecular Weight532.52 g/mol
Exact Mass532.17
IUPAC Nameethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21
InChIInChI=1S/C29H23F3N4O3/c1-3-39-26(37)17-35-18(2)23(21-11-5-7-14-25(21)35)16-33-36-27(19-9-8-10-20(15-19)29(30,31)32)34-24-13-6-4-12-22(24)28(36)38/h4-16H,3,17H2,1-2H3
InChIKeyXEMQTVJLKMATDL-UHFFFAOYSA-N
XLogP5.79
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate with MolForge

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Related Compounds

3-[[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]methyl]benzoic acid
CID 126292046
3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303888
3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294075
3-[[1-[(2,4-dibromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126297443
ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290501
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[(1-ethylindol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290786
ethyl 2-[4-bromo-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126299209
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314574
ethyl 4-[5-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
CID 126295559
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate (CID 126293032) is ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate is CCOC(=O)Cn1c(C)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate?
The InChIKey is XEMQTVJLKMATDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O3/c1-3-39-26(37)17-35-18(2)23(21-11-5-7-14-25(21)35)16-33-36-27(19-9-8-10-20(15-19)29(30,31)32)34-24-13-6-4-12-22(24)28(36)38/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate?
ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate has a molecular weight of 532.52 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]acetate is sourced from PubChem (CID 126293032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).