6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one

C14H13N3O2 — CID 78015877

IUPAC6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)NC(=O)C2=Cc1cnc(C)[nH]1
InChIInChI=1S/C14H13N3O2/c1-8-15-7-9(16-8)5-12-11-4-3-10(19-2)6-13(11)17-14(12)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyMRBQFZJBKTUPNH-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.22
Rot. Bonds2

About 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one

6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 78015877) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
PubChem CID78015877
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)NC(=O)C2=Cc1cnc(C)[nH]1
InChIInChI=1S/C14H13N3O2/c1-8-15-7-9(16-8)5-12-11-4-3-10(19-2)6-13(11)17-14(12)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyMRBQFZJBKTUPNH-UHFFFAOYSA-N
XLogP2.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one (CID 78015877) is 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one is COc1ccc2c(c1)NC(=O)C2=Cc1cnc(C)[nH]1.
What is the InChIKey of 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is MRBQFZJBKTUPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-8-15-7-9(16-8)5-12-11-4-3-10(19-2)6-13(11)17-14(12)18/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one?
6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 255.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 78015877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).