methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate

C24H22F3NO3 — CID 22738371

IUPACmethyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCCC1CC(=O)c2c(n(Cc3ccccc3C(F)(F)F)c3cccc(C(=O)OC)c23)C1
InChIInChI=1S/C24H22F3NO3/c1-3-14-11-19-22(20(29)12-14)21-16(23(30)31-2)8-6-10-18(21)28(19)13-15-7-4-5-9-17(15)24(25,26)27/h4-10,14H,3,11-13H2,1-2H3
InChIKeyMEYIYHLNZHLRDN-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.65
Rot. Bonds4

About methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate

methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate (PubChem CID 22738371) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
PubChem CID22738371
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Namemethyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate
SMILESCCC1CC(=O)c2c(n(Cc3ccccc3C(F)(F)F)c3cccc(C(=O)OC)c23)C1
InChIInChI=1S/C24H22F3NO3/c1-3-14-11-19-22(20(29)12-14)21-16(23(30)31-2)8-6-10-18(21)28(19)13-15-7-4-5-9-17(15)24(25,26)27/h4-10,14H,3,11-13H2,1-2H3
InChIKeyMEYIYHLNZHLRDN-UHFFFAOYSA-N
XLogP5.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The IUPAC name of methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate (CID 22738371) is methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate.
What is the SMILES notation for methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The canonical SMILES for methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate is CCC1CC(=O)c2c(n(Cc3ccccc3C(F)(F)F)c3cccc(C(=O)OC)c23)C1.
What is the InChIKey of methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
The InChIKey is MEYIYHLNZHLRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-3-14-11-19-22(20(29)12-14)21-16(23(30)31-2)8-6-10-18(21)28(19)13-15-7-4-5-9-17(15)24(25,26)27/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate?
methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-5-oxo-9-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-6H-carbazole-4-carboxylate is sourced from PubChem (CID 22738371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).