zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate

C42H38Cl2N2O14Zn — CID 11848042

About zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate

zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate (PubChem CID 11848042) has the molecular formula C42H38Cl2N2O14Zn and a molecular weight of 931.06 g/mol. Its IUPAC name is zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate.

Molecular Properties

• Compound Name: zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
• PubChem CID: 11848042
• Molecular Formula: C42H38Cl2N2O14Zn
• Molecular Weight: 931.06 g/mol
• Exact Mass: 928.10
• IUPAC Name: zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
• SMILES: COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.[Zn+2]
• InChI: InChI=1S/2C21H18ClNO6.2H2O.Zn/c2*1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13;;;/h2*3-9H,10-11H2,1-2H3,(H,24,25);2*1H2;/q;;;;+2/p-2
• InChIKey: AWYXCTRBWIGEMX-UHFFFAOYSA-L
• XLogP: 2.62
• TPSA: 258.32 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.06
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate?

The IUPAC name of zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate (CID 11848042) is zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate.

What is the SMILES notation for zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate?

The canonical SMILES for zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate is COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.COc1ccc2c(c1)c(CC(=O)OCC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.[Zn+2].

What is the InChIKey of zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate?

The InChIKey is AWYXCTRBWIGEMX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H18ClNO6.2H2O.Zn/c2*1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13;;;/h2*3-9H,10-11H2,1-2H3,(H,24,25);2*1H2;/q;;;;+2/p-2.

What are the key properties of zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate?

zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate has a molecular weight of 931.06 g/mol, XLogP of 2.62, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate is sourced from PubChem (CID 11848042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).