methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate

C30H28ClN2O2+ — CID 53424055

About methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate

methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate (PubChem CID 53424055) has the molecular formula C30H28ClN2O2+ and a molecular weight of 484.02 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
• PubChem CID: 53424055
• Molecular Formula: C30H28ClN2O2+
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.18
• IUPAC Name: methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccc(Cl)cc3)n(C)c3ccccc13)=[N+]2C
• InChI: InChI=1S/C30H28ClN2O2/c1-30(2)24-18-20(29(34)35-5)12-16-26(24)32(3)27(30)17-15-23-22-8-6-7-9-25(22)33(4)28(23)19-10-13-21(31)14-11-19/h6-18H,1-5H3/q+1
• InChIKey: PVOYWULEPPZERL-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 34.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?

The IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate (CID 53424055) is methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate.

What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?

The canonical SMILES for methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)C(C=Cc1c(-c3ccc(Cl)cc3)n(C)c3ccccc13)=[N+]2C.

What is the InChIKey of methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?

The InChIKey is PVOYWULEPPZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN2O2/c1-30(2)24-18-20(29(34)35-5)12-16-26(24)32(3)27(30)17-15-23-22-8-6-7-9-25(22)33(4)28(23)19-10-13-21(31)14-11-19/h6-18H,1-5H3/q+1.

What are the key properties of methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate?

methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate has a molecular weight of 484.02 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate is sourced from PubChem (CID 53424055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).