2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one

C18H15NO2 — CID 135591493

IUPAC2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one
SMILESCc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C18H15NO2/c1-11-7-8-13(9-12(11)2)19-10-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,20H,1-2H3/b19-10+
InChIKeyZQIHMPQHNFHIPT-VXLYETTFSA-N
MW277.32 g/mol
LogP4.17
Rot. Bonds2

About 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one

2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one (PubChem CID 135591493) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one
PubChem CID135591493
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one
SMILESCc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C18H15NO2/c1-11-7-8-13(9-12(11)2)19-10-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,20H,1-2H3/b19-10+
InChIKeyZQIHMPQHNFHIPT-VXLYETTFSA-N
XLogP4.17
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one (CID 135591493) is 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one is Cc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one?
The InChIKey is ZQIHMPQHNFHIPT-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15NO2/c1-11-7-8-13(9-12(11)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-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one?
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one has a molecular weight of 277.32 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135591493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).