6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one

C15H10ClNO3 — CID 12643821

IUPAC6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc(C2=[N+]([O-])c3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C15H10ClNO3/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(16)8-13(12)17(14)19/h2-8H,1H3
InChIKeyJADLJVBENCZADA-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.18
Rot. Bonds2

About 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one

6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 12643821) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one
PubChem CID12643821
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one
SMILESCOc1ccc(C2=[N+]([O-])c3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C15H10ClNO3/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(16)8-13(12)17(14)19/h2-8H,1H3
InChIKeyJADLJVBENCZADA-UHFFFAOYSA-N
XLogP3.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one (CID 12643821) is 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one is COc1ccc(C2=[N+]([O-])c3cc(Cl)ccc3C2=O)cc1.
What is the InChIKey of 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is JADLJVBENCZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(16)8-13(12)17(14)19/h2-8H,1H3.
What are the key properties of 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one?
6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 287.70 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methoxyphenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 12643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).