2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid

C30H31N3O6 — CID 151627073

About 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid

2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid (PubChem CID 151627073) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid
• PubChem CID: 151627073
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid
• SMILES: COc1ccc2c(c1)C(CC(=O)NCc1cccnc1)=C(C)/C2=C/c1cc(OC)c(NCC(=O)O)c(OC)c1
• InChI: InChI=1S/C30H31N3O6/c1-18-23(10-20-11-26(38-3)30(27(12-20)39-4)33-17-29(35)36)22-8-7-21(37-2)13-25(22)24(18)14-28(34)32-16-19-6-5-9-31-15-19/h5-13,15,33H,14,16-17H2,1-4H3,(H,32,34)(H,35,36)/b23-10-
• InChIKey: QPSOBAVPGKKOBZ-RMORIDSASA-N
• XLogP: 4.64
• TPSA: 119.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid?

The IUPAC name of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid (CID 151627073) is 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid.

What is the SMILES notation for 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid?

The canonical SMILES for 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid is COc1ccc2c(c1)C(CC(=O)NCc1cccnc1)=C(C)/C2=C/c1cc(OC)c(NCC(=O)O)c(OC)c1.

What is the InChIKey of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid?

The InChIKey is QPSOBAVPGKKOBZ-RMORIDSASA-N. The full InChI is InChI=1S/C30H31N3O6/c1-18-23(10-20-11-26(38-3)30(27(12-20)39-4)33-17-29(35)36)22-8-7-21(37-2)13-25(22)24(18)14-28(34)32-16-19-6-5-9-31-15-19/h5-13,15,33H,14,16-17H2,1-4H3,(H,32,34)(H,35,36)/b23-10-.

What are the key properties of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid?

2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid has a molecular weight of 529.59 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]anilino]acetic acid is sourced from PubChem (CID 151627073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).