3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione

C21H15NO4 — CID 127252656

IUPAC3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione
SMILESC#CCn1c2c(c3ccc(OC)c(OC)c3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H15NO4/c1-4-11-22-18-12-7-5-6-8-13(12)19(23)16(18)14-9-10-15(25-2)20(26-3)17(14)21(22)24/h1,5-10H,11H2,2-3H3
InChIKeyQKMQYMSOCKZZOS-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.86
Rot. Bonds3

About 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione

3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 127252656) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID127252656
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione
SMILESC#CCn1c2c(c3ccc(OC)c(OC)c3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H15NO4/c1-4-11-22-18-12-7-5-6-8-13(12)19(23)16(18)14-9-10-15(25-2)20(26-3)17(14)21(22)24/h1,5-10H,11H2,2-3H3
InChIKeyQKMQYMSOCKZZOS-UHFFFAOYSA-N
XLogP2.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione 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 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione (CID 127252656) is 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione is C#CCn1c2c(c3ccc(OC)c(OC)c3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is QKMQYMSOCKZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-4-11-22-18-12-7-5-6-8-13(12)19(23)16(18)14-9-10-15(25-2)20(26-3)17(14)21(22)24/h1,5-10H,11H2,2-3H3.
What are the key properties of 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione?
3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 345.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-6-prop-2-ynylindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 127252656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).