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

C21H16F3NO3 — CID 22738597

IUPACmethyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c3c(c12)C(=O)CC(c1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C21H16F3NO3/c1-28-20(27)14-3-2-4-15-18(14)19-16(25-15)9-12(10-17(19)26)11-5-7-13(8-6-11)21(22,23)24/h2-8,12,25H,9-10H2,1H3
InChIKeyOSLFZPFTEOMXPS-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.89
Rot. Bonds2

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

methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate (PubChem CID 22738597) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
PubChem CID22738597
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Namemethyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c3c(c12)C(=O)CC(c1ccc(C(F)(F)F)cc1)C3
InChIInChI=1S/C21H16F3NO3/c1-28-20(27)14-3-2-4-15-18(14)19-16(25-15)9-12(10-17(19)26)11-5-7-13(8-6-11)21(22,23)24/h2-8,12,25H,9-10H2,1H3
InChIKeyOSLFZPFTEOMXPS-UHFFFAOYSA-N
XLogP4.89
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate (CID 22738597) is methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate is COC(=O)c1cccc2[nH]c3c(c12)C(=O)CC(c1ccc(C(F)(F)F)cc1)C3.
What is the InChIKey of methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
The InChIKey is OSLFZPFTEOMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c1-28-20(27)14-3-2-4-15-18(14)19-16(25-15)9-12(10-17(19)26)11-5-7-13(8-6-11)21(22,23)24/h2-8,12,25H,9-10H2,1H3.
What are the key properties of methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate?
methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate has a molecular weight of 387.36 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydrocarbazole-4-carboxylate is sourced from PubChem (CID 22738597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).