methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate

C22H14F3NO3 — CID 132539065

IUPACmethyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2)c2ccc3ccccc3n2c1C(F)(F)F
InChIInChI=1S/C22H14F3NO3/c1-29-21(28)18-17(19(27)14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)26(16)20(18)22(23,24)25/h2-12H,1H3
InChIKeyLXGNZSZJNCECBX-UHFFFAOYSA-N
MW397.35 g/mol
LogP5.13
Rot. Bonds3

About methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate

methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate (PubChem CID 132539065) has the molecular formula C22H14F3NO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate
PubChem CID132539065
Molecular FormulaC22H14F3NO3
Molecular Weight397.35 g/mol
Exact Mass397.09
IUPAC Namemethyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2)c2ccc3ccccc3n2c1C(F)(F)F
InChIInChI=1S/C22H14F3NO3/c1-29-21(28)18-17(19(27)14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)26(16)20(18)22(23,24)25/h2-12H,1H3
InChIKeyLXGNZSZJNCECBX-UHFFFAOYSA-N
XLogP5.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
methyl 3-formylpyrrolo[1,2-a]quinoline-1-carboxylate
CID 880885
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232
methyl 1-acetylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 821571
dimethyl 4-bromo-1-(4-fluorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 170941533
trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
CID 139914532
methyl 2-methylimidazo[1,2-a]quinoline-1-carboxylate
CID 102431480
dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 102029310
dimethyl 1-benzoyl-6H-indeno[1,2-e]indolizine-2,3-dicarboxylate
CID 12523204
dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
CID 3699630
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate?
The IUPAC name of methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate (CID 132539065) is methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate.
What is the SMILES notation for methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate?
The canonical SMILES for methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate is COC(=O)c1c(C(=O)c2ccccc2)c2ccc3ccccc3n2c1C(F)(F)F.
What is the InChIKey of methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate?
The InChIKey is LXGNZSZJNCECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3/c1-29-21(28)18-17(19(27)14-8-3-2-4-9-14)16-12-11-13-7-5-6-10-15(13)26(16)20(18)22(23,24)25/h2-12H,1H3.
What are the key properties of methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate?
methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate has a molecular weight of 397.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-1-(trifluoromethyl)pyrrolo[1,2-a]quinoline-2-carboxylate is sourced from PubChem (CID 132539065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).