5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one

C16H10F3NO4 — CID 25230309

IUPAC5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(OC(F)(F)F)cc1)=[N+]2[O-]
InChIInChI=1S/C16H10F3NO4/c1-23-11-6-7-13-12(8-11)15(21)14(20(13)22)9-2-4-10(5-3-9)24-16(17,18)19/h2-8H,1H3
InChIKeyNNIRWDYKNSNOGU-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.42
Rot. Bonds3

About 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one

5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one (PubChem CID 25230309) has the molecular formula C16H10F3NO4 and a molecular weight of 337.25 g/mol. Its IUPAC name is 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one.

Molecular Properties

Compound Name5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one
PubChem CID25230309
Molecular FormulaC16H10F3NO4
Molecular Weight337.25 g/mol
Exact Mass337.06
IUPAC Name5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one
SMILESCOc1ccc2c(c1)C(=O)C(c1ccc(OC(F)(F)F)cc1)=[N+]2[O-]
InChIInChI=1S/C16H10F3NO4/c1-23-11-6-7-13-12(8-11)15(21)14(20(13)22)9-2-4-10(5-3-9)24-16(17,18)19/h2-8H,1H3
InChIKeyNNIRWDYKNSNOGU-UHFFFAOYSA-N
XLogP3.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one?
The IUPAC name of 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one (CID 25230309) is 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one.
What is the SMILES notation for 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one?
The canonical SMILES for 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one is COc1ccc2c(c1)C(=O)C(c1ccc(OC(F)(F)F)cc1)=[N+]2[O-].
What is the InChIKey of 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one?
The InChIKey is NNIRWDYKNSNOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO4/c1-23-11-6-7-13-12(8-11)15(21)14(20(13)22)9-2-4-10(5-3-9)24-16(17,18)19/h2-8H,1H3.
What are the key properties of 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one?
5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one has a molecular weight of 337.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-oxido-2-[4-(trifluoromethoxy)phenyl]indol-1-ium-3-one is sourced from PubChem (CID 25230309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).