1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one

C26H21N3O2 — CID 54505898

IUPAC1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one
SMILESO=C1C(Cc2ccncc2)(Cc2ccncc2)c2ccccc2[N+]1([O-])c1ccccc1
InChIInChI=1S/C26H21N3O2/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25,31)22-6-2-1-3-7-22/h1-17H,18-19H2
InChIKeyYFRBBDFTAGLXSZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.88
Rot. Bonds5

About 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one

1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one (PubChem CID 54505898) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one.

Molecular Properties

Compound Name1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one
PubChem CID54505898
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one
SMILESO=C1C(Cc2ccncc2)(Cc2ccncc2)c2ccccc2[N+]1([O-])c1ccccc1
InChIInChI=1S/C26H21N3O2/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25,31)22-6-2-1-3-7-22/h1-17H,18-19H2
InChIKeyYFRBBDFTAGLXSZ-UHFFFAOYSA-N
XLogP4.88
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one?
The IUPAC name of 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one (CID 54505898) is 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one.
What is the SMILES notation for 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one?
The canonical SMILES for 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one is O=C1C(Cc2ccncc2)(Cc2ccncc2)c2ccccc2[N+]1([O-])c1ccccc1.
What is the InChIKey of 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one?
The InChIKey is YFRBBDFTAGLXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25,31)22-6-2-1-3-7-22/h1-17H,18-19H2.
What are the key properties of 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one?
1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one has a molecular weight of 407.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-1-ium-2-one is sourced from PubChem (CID 54505898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).