ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate

C28H23F3N2O3 — CID 162425656

IUPACethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(C(F)(F)F)cc1)-c1[nH]c(=O)c(-c3ccccc3)cc1CC2
InChIInChI=1S/C28H23F3N2O3/c1-2-36-27(35)23-15-20-11-10-19-14-22(18-6-4-3-5-7-18)26(34)32-24(19)25(20)33(23)16-17-8-12-21(13-9-17)28(29,30)31/h3-9,12-15H,2,10-11,16H2,1H3,(H,32,34)
InChIKeyRERFGVAVUWIDDW-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.85
Rot. Bonds5

About ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate

ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (PubChem CID 162425656) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
PubChem CID162425656
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Nameethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(C(F)(F)F)cc1)-c1[nH]c(=O)c(-c3ccccc3)cc1CC2
InChIInChI=1S/C28H23F3N2O3/c1-2-36-27(35)23-15-20-11-10-19-14-22(18-6-4-3-5-7-18)26(34)32-24(19)25(20)33(23)16-17-8-12-21(13-9-17)28(29,30)31/h3-9,12-15H,2,10-11,16H2,1H3,(H,32,34)
InChIKeyRERFGVAVUWIDDW-UHFFFAOYSA-N
XLogP5.85
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 1-benzyl-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 162425649
ethyl 5-bromo-3-[(4-methylphenyl)methyl]-13-oxo-12-phenyl-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraene-4-carboxylate
CID 162425570
ethyl 1-[(2,4-dimethylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;ethyl 1-[(4-methylphenyl)methyl]-7-(4-methylphenyl)sulfonyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;methyl 1-[(2-methylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;propan-2-yl 1-[(4-methylphenyl)methyl]-8-oxo-7-phenyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate;tris(sulfur dioxide)
CID 163451088
ethyl 1-benzyl-7-(hydroxymethylidene)-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 145189628
ethyl 7-(benzenesulfonyl)-3-bromo-1-[(4-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 151557814
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 73294103
ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate
CID 58629605
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 51418560
ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
CID 54020357

Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The IUPAC name of ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (CID 162425656) is ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The canonical SMILES for ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccc(C(F)(F)F)cc1)-c1[nH]c(=O)c(-c3ccccc3)cc1CC2.
What is the InChIKey of ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The InChIKey is RERFGVAVUWIDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c1-2-36-27(35)23-15-20-11-10-19-14-22(18-6-4-3-5-7-18)26(34)32-24(19)25(20)33(23)16-17-8-12-21(13-9-17)28(29,30)31/h3-9,12-15H,2,10-11,16H2,1H3,(H,32,34).
What are the key properties of ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate has a molecular weight of 492.50 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-7-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is sourced from PubChem (CID 162425656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).