3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one

C20H19NO5 — CID 135411345

IUPAC3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one
SMILESCOc1cc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H19NO5/c1-11(17-18(22)13-7-5-6-8-14(13)19(17)23)21-12-9-15(24-2)20(26-4)16(10-12)25-3/h5-10,22H,1-4H3/b21-11+
InChIKeyHVLHUNBDESLIRJ-SRZZPIQSSA-N
MW353.37 g/mol
LogP3.97
Rot. Bonds5

About 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one (PubChem CID 135411345) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one
PubChem CID135411345
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one
SMILESCOc1cc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H19NO5/c1-11(17-18(22)13-7-5-6-8-14(13)19(17)23)21-12-9-15(24-2)20(26-4)16(10-12)25-3/h5-10,22H,1-4H3/b21-11+
InChIKeyHVLHUNBDESLIRJ-SRZZPIQSSA-N
XLogP3.97
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one (CID 135411345) is 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one is COc1cc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one?
The InChIKey is HVLHUNBDESLIRJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19NO5/c1-11(17-18(22)13-7-5-6-8-14(13)19(17)23)21-12-9-15(24-2)20(26-4)16(10-12)25-3/h5-10,22H,1-4H3/b21-11+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one has a molecular weight of 353.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135411345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).