2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one

C18H15NO4 — CID 135401623

IUPAC2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one
SMILESCOc1cc(/N=C/C2=C(O)c3ccccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H15NO4/c1-22-12-7-11(8-13(9-12)23-2)19-10-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,20H,1-2H3/b19-10+
InChIKeyJYZYKFMFHHMWPA-VXLYETTFSA-N
MW309.32 g/mol
LogP3.57
Rot. Bonds4

About 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one

2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one (PubChem CID 135401623) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one
PubChem CID135401623
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one
SMILESCOc1cc(/N=C/C2=C(O)c3ccccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H15NO4/c1-22-12-7-11(8-13(9-12)23-2)19-10-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,20H,1-2H3/b19-10+
InChIKeyJYZYKFMFHHMWPA-VXLYETTFSA-N
XLogP3.57
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one (CID 135401623) is 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one is COc1cc(/N=C/C2=C(O)c3ccccc3C2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one?
The InChIKey is JYZYKFMFHHMWPA-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-12-7-11(8-13(9-12)23-2)19-10-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,20H,1-2H3/b19-10+.
What are the key properties of 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one?
2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one has a molecular weight of 309.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135401623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).