(3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one

C14H13N3O3 — CID 12045036

IUPAC(3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)/C(=C/c1cnc[nH]1)C(=O)N2
InChIInChI=1S/C14H13N3O3/c1-19-12-4-9-10(3-8-6-15-7-16-8)14(18)17-11(9)5-13(12)20-2/h3-7H,1-2H3,(H,15,16)(H,17,18)/b10-3-
InChIKeyOJHDAMCSJCRWSK-KMKOMSMNSA-N
MW271.28 g/mol
LogP1.92
Rot. Bonds3

About (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one

(3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one (PubChem CID 12045036) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one
PubChem CID12045036
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)/C(=C/c1cnc[nH]1)C(=O)N2
InChIInChI=1S/C14H13N3O3/c1-19-12-4-9-10(3-8-6-15-7-16-8)14(18)17-11(9)5-13(12)20-2/h3-7H,1-2H3,(H,15,16)(H,17,18)/b10-3-
InChIKeyOJHDAMCSJCRWSK-KMKOMSMNSA-N
XLogP1.92
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one (CID 12045036) is (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one is COc1cc2c(cc1OC)/C(=C/c1cnc[nH]1)C(=O)N2.
What is the InChIKey of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one?
The InChIKey is OJHDAMCSJCRWSK-KMKOMSMNSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-19-12-4-9-10(3-8-6-15-7-16-8)14(18)17-11(9)5-13(12)20-2/h3-7H,1-2H3,(H,15,16)(H,17,18)/b10-3-.
What are the key properties of (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one?
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one has a molecular weight of 271.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1H-imidazol-5-ylmethylidene)-5,6-dimethoxy-1H-indol-2-one is sourced from PubChem (CID 12045036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).