methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate

C22H18F3NO4 — CID 22738299

IUPACmethyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c3c(c12)C(=O)CCC3Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F3NO4/c1-29-21(28)15-6-3-7-16-18(15)19-17(27)9-8-13(20(19)26-16)10-12-4-2-5-14(11-12)30-22(23,24)25/h2-7,11,13,26H,8-10H2,1H3
InChIKeyFJZREPYGVSKYKK-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.16
Rot. Bonds4

About methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate

methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate (PubChem CID 22738299) has the molecular formula C22H18F3NO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
PubChem CID22738299
Molecular FormulaC22H18F3NO4
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC Namemethyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c3c(c12)C(=O)CCC3Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F3NO4/c1-29-21(28)15-6-3-7-16-18(15)19-17(27)9-8-13(20(19)26-16)10-12-4-2-5-14(11-12)30-22(23,24)25/h2-7,11,13,26H,8-10H2,1H3
InChIKeyFJZREPYGVSKYKK-UHFFFAOYSA-N
XLogP5.16
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate (CID 22738299) is methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate is COC(=O)c1cccc2[nH]c3c(c12)C(=O)CCC3Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
The InChIKey is FJZREPYGVSKYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4/c1-29-21(28)15-6-3-7-16-18(15)19-17(27)9-8-13(20(19)26-16)10-12-4-2-5-14(11-12)30-22(23,24)25/h2-7,11,13,26H,8-10H2,1H3.
What are the key properties of methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate has a molecular weight of 417.38 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-8-[[3-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate is sourced from PubChem (CID 22738299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).