2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

C28H35ClN2O5 — CID 135239113

About 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 135239113) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
• PubChem CID: 135239113
• Molecular Formula: C28H35ClN2O5
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
• SMILES: COc1ccc2c(c1)C(CC(=O)N1CCN(C)CC1)=C(C)C2=Cc1cc(OC)c(OC)c(OC)c1.Cl
• InChI: InChI=1S/C28H34N2O5.ClH/c1-18-22(13-19-14-25(33-4)28(35-6)26(15-19)34-5)21-8-7-20(32-3)16-24(21)23(18)17-27(31)30-11-9-29(2)10-12-30;/h7-8,13-16H,9-12,17H2,1-6H3;1H
• InChIKey: LIEKZWFJRMHIAH-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?

The IUPAC name of 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (CID 135239113) is 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

What is the SMILES notation for 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?

The canonical SMILES for 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is COc1ccc2c(c1)C(CC(=O)N1CCN(C)CC1)=C(C)C2=Cc1cc(OC)c(OC)c(OC)c1.Cl.

What is the InChIKey of 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?

The InChIKey is LIEKZWFJRMHIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5.ClH/c1-18-22(13-19-14-25(33-4)28(35-6)26(15-19)34-5)21-8-7-20(32-3)16-24(21)23(18)17-27(31)30-11-9-29(2)10-12-30;/h7-8,13-16H,9-12,17H2,1-6H3;1H.

What are the key properties of 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?

2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 515.05 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 135239113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).