ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate

C21H14F3N3O4 — CID 25181429

IUPACethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2c(n(-c3ccc(C(F)(F)F)cc3)c1N)C(=O)c1ncccc1C2=O
InChIInChI=1S/C21H14F3N3O4/c1-2-31-20(30)14-13-16(18(29)15-12(17(13)28)4-3-9-26-15)27(19(14)25)11-7-5-10(6-8-11)21(22,23)24/h3-9H,2,25H2,1H3
InChIKeyLCQSIBVVIHSCEC-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.43
Rot. Bonds3

About ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate

ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate (PubChem CID 25181429) has the molecular formula C21H14F3N3O4 and a molecular weight of 429.35 g/mol. Its IUPAC name is ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate
PubChem CID25181429
Molecular FormulaC21H14F3N3O4
Molecular Weight429.35 g/mol
Exact Mass429.09
IUPAC Nameethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate
SMILESCCOC(=O)c1c2c(n(-c3ccc(C(F)(F)F)cc3)c1N)C(=O)c1ncccc1C2=O
InChIInChI=1S/C21H14F3N3O4/c1-2-31-20(30)14-13-16(18(29)15-12(17(13)28)4-3-9-26-15)27(19(14)25)11-7-5-10(6-8-11)21(22,23)24/h3-9H,2,25H2,1H3
InChIKeyLCQSIBVVIHSCEC-UHFFFAOYSA-N
XLogP3.43
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4,9-dioxofuro[3,2-g]quinoline-3-carboxylate
CID 14895315
ethyl 1-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]indole-2-carboxylate
CID 132917739
ethyl 10-bromo-5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 44567523
ethyl 2-methyl-4,9-dioxothieno[2,3-g]quinoline-3-carboxylate
CID 121478354
ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 57327512
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 2-methoxy-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134627131
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987444
ethyl 9-(4-methylphenyl)-5,10-dioxopyrido[4,3-g]quinoline-7-carboxylate
CID 11280197
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate
CID 162680864
ethyl 5-methyl-1-[4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 38305639

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate?
The IUPAC name of ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate (CID 25181429) is ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate is CCOC(=O)c1c2c(n(-c3ccc(C(F)(F)F)cc3)c1N)C(=O)c1ncccc1C2=O.
What is the InChIKey of ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate?
The InChIKey is LCQSIBVVIHSCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O4/c1-2-31-20(30)14-13-16(18(29)15-12(17(13)28)4-3-9-26-15)27(19(14)25)11-7-5-10(6-8-11)21(22,23)24/h3-9H,2,25H2,1H3.
What are the key properties of ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate?
ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate has a molecular weight of 429.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,9-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-g]quinoline-3-carboxylate is sourced from PubChem (CID 25181429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).