methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

C20H14F3N3O3 — CID 169207061

IUPACmethyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2cccc3[nH]ccc23)c1=O
InChIInChI=1S/C20H14F3N3O3/c1-29-19(28)16-17(24)12-6-5-10(20(21,22)23)9-15(12)26(18(16)27)14-4-2-3-13-11(14)7-8-25-13/h2-9,25H,24H2,1H3
InChIKeyUFXLGIKAPKBBHC-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.86
Rot. Bonds2

About methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 169207061) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID169207061
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC Namemethyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2cccc3[nH]ccc23)c1=O
InChIInChI=1S/C20H14F3N3O3/c1-29-19(28)16-17(24)12-6-5-10(20(21,22)23)9-15(12)26(18(16)27)14-4-2-3-13-11(14)7-8-25-13/h2-9,25H,24H2,1H3
InChIKeyUFXLGIKAPKBBHC-UHFFFAOYSA-N
XLogP3.86
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-1-(2,4-dimethylphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207237
methyl 4-amino-1-[4-(1-hydroxyethyl)naphthalen-1-yl]-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207179
methyl 4-amino-1-(6-amino-2-methyl-3-pyridinyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207365
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207175
methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207148
cyclopropyl 4-amino-2-oxo-1-phenyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207141
methyl 4-amino-1-(2-aminophenyl)-7-bromo-2-oxoquinoline-3-carboxylate
CID 169207070
methyl 4-amino-7-chloro-1-(2-chlorophenyl)-2-oxoquinoline-3-carboxylate
CID 162518419
methyl 4-amino-2-oxo-1-phenyl-7-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
CID 169207093
methyl 4-amino-7-bromo-1-(2-methyl-3-pyridinyl)-2-oxoquinoline-3-carboxylate
CID 169206986
methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
CID 614749

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 169207061) is methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2cccc3[nH]ccc23)c1=O.
What is the InChIKey of methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is UFXLGIKAPKBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c1-29-19(28)16-17(24)12-6-5-10(20(21,22)23)9-15(12)26(18(16)27)14-4-2-3-13-11(14)7-8-25-13/h2-9,25H,24H2,1H3.
What are the key properties of methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 401.34 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 169207061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).