methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate

C29H34N2O6 — CID 121393673

About methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate

methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate (PubChem CID 121393673) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate
• PubChem CID: 121393673
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate
• SMILES: COC(=O)c1c(OC)cc(/C=C2/C(C)=C(CC(=O)NC3CCN(C)C3)c3cc(OC)ccc32)cc1OC
• InChI: InChI=1S/C29H34N2O6/c1-17-22(11-18-12-25(35-4)28(29(33)37-6)26(13-18)36-5)21-8-7-20(34-3)14-24(21)23(17)15-27(32)30-19-9-10-31(2)16-19/h7-8,11-14,19H,9-10,15-16H2,1-6H3,(H,30,32)/b22-11-
• InChIKey: CIGIHIGXTGIKPI-JJFYIABZSA-N
• XLogP: 4.04
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
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 methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate?

The IUPAC name of methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate (CID 121393673) is methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate?

The canonical SMILES for methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate is COC(=O)c1c(OC)cc(/C=C2/C(C)=C(CC(=O)NC3CCN(C)C3)c3cc(OC)ccc32)cc1OC.

What is the InChIKey of methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate?

The InChIKey is CIGIHIGXTGIKPI-JJFYIABZSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-17-22(11-18-12-25(35-4)28(29(33)37-6)26(13-18)36-5)21-8-7-20(34-3)14-24(21)23(17)15-27(32)30-19-9-10-31(2)16-19/h7-8,11-14,19H,9-10,15-16H2,1-6H3,(H,30,32)/b22-11-.

What are the key properties of methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate?

methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate has a molecular weight of 506.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrolidin-3-yl)amino]-2-oxoethyl]inden-1-ylidene]methyl]benzoate is sourced from PubChem (CID 121393673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).