ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate

C26H31NO5 — CID 10343027

About ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate

ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate (PubChem CID 10343027) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate
• PubChem CID: 10343027
• Molecular Formula: C26H31NO5
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.22
• IUPAC Name: ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate
• SMILES: CCOC(=O)/C(C)=C/c1cc(OC)c(OCOC)c2c(C)c(-c3ccccc3C)n(C)c12
• InChI: InChI=1S/C26H31NO5/c1-8-31-26(28)17(3)13-19-14-21(30-7)25(32-15-29-6)22-18(4)23(27(5)24(19)22)20-12-10-9-11-16(20)2/h9-14H,8,15H2,1-7H3/b17-13+
• InChIKey: YSONYJNJFXOZOT-GHRIWEEISA-N
• XLogP: 5.42
• TPSA: 58.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate?

The IUPAC name of ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate (CID 10343027) is ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate?

The canonical SMILES for ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(OC)c(OCOC)c2c(C)c(-c3ccccc3C)n(C)c12.

What is the InChIKey of ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate?

The InChIKey is YSONYJNJFXOZOT-GHRIWEEISA-N. The full InChI is InChI=1S/C26H31NO5/c1-8-31-26(28)17(3)13-19-14-21(30-7)25(32-15-29-6)22-18(4)23(27(5)24(19)22)20-12-10-9-11-16(20)2/h9-14H,8,15H2,1-7H3/b17-13+.

What are the key properties of ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate?

ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate has a molecular weight of 437.54 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[5-methoxy-4-(methoxymethoxy)-1,3-dimethyl-2-(2-methylphenyl)indol-7-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 10343027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).