ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate

C18H14F6N2O4 — CID 101000037

IUPACethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)[C@]1(C)Nc2c(cc(C(=O)C(F)(F)F)c3cccnc23)C1(O)C(F)(F)F
InChIInChI=1S/C18H14F6N2O4/c1-3-30-14(28)15(2)16(29,18(22,23)24)10-7-9(13(27)17(19,20)21)8-5-4-6-25-11(8)12(10)26-15/h4-7,26,29H,3H2,1-2H3/t15-,16?/m0/s1
InChIKeyQFHHBVRKGHZIRL-VYRBHSGPSA-N
MW436.31 g/mol
LogP3.48
Rot. Bonds3

About ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate

ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate (PubChem CID 101000037) has the molecular formula C18H14F6N2O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate
PubChem CID101000037
Molecular FormulaC18H14F6N2O4
Molecular Weight436.31 g/mol
Exact Mass436.09
IUPAC Nameethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)[C@]1(C)Nc2c(cc(C(=O)C(F)(F)F)c3cccnc23)C1(O)C(F)(F)F
InChIInChI=1S/C18H14F6N2O4/c1-3-30-14(28)15(2)16(29,18(22,23)24)10-7-9(13(27)17(19,20)21)8-5-4-6-25-11(8)12(10)26-15/h4-7,26,29H,3H2,1-2H3/t15-,16?/m0/s1
InChIKeyQFHHBVRKGHZIRL-VYRBHSGPSA-N
XLogP3.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The IUPAC name of ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate (CID 101000037) is ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate.
What is the SMILES notation for ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The canonical SMILES for ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate is CCOC(=O)[C@]1(C)Nc2c(cc(C(=O)C(F)(F)F)c3cccnc23)C1(O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The InChIKey is QFHHBVRKGHZIRL-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H14F6N2O4/c1-3-30-14(28)15(2)16(29,18(22,23)24)10-7-9(13(27)17(19,20)21)8-5-4-6-25-11(8)12(10)26-15/h4-7,26,29H,3H2,1-2H3/t15-,16?/m0/s1.
What are the key properties of ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate?
ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate is sourced from PubChem (CID 101000037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).