1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one

C15H8F3NO2 — CID 44817753

IUPAC1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)10-7-5-9(6-8-10)13-14(20)11-3-1-2-4-12(11)19(13)21/h1-8H
InChIKeyCRMTVVZKYASKKD-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.53
Rot. Bonds1

About 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one

1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one (PubChem CID 44817753) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one.

Molecular Properties

Compound Name1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one
PubChem CID44817753
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)=[N+]([O-])c2ccccc21
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)10-7-5-9(6-8-10)13-14(20)11-3-1-2-4-12(11)19(13)21/h1-8H
InChIKeyCRMTVVZKYASKKD-UHFFFAOYSA-N
XLogP3.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one?
The IUPAC name of 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one (CID 44817753) is 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one.
What is the SMILES notation for 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one?
The canonical SMILES for 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one is O=C1C(c2ccc(C(F)(F)F)cc2)=[N+]([O-])c2ccccc21.
What is the InChIKey of 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one?
The InChIKey is CRMTVVZKYASKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-15(17,18)10-7-5-9(6-8-10)13-14(20)11-3-1-2-4-12(11)19(13)21/h1-8H.
What are the key properties of 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one?
1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one has a molecular weight of 291.23 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-[4-(trifluoromethyl)phenyl]indol-1-ium-3-one is sourced from PubChem (CID 44817753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).