methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate

C28H30N3O2+ — CID 135295731

About methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate

methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate (PubChem CID 135295731) has the molecular formula C28H30N3O2+ and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate
• PubChem CID: 135295731
• Molecular Formula: C28H30N3O2+
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.23
• IUPAC Name: methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(C)/C(=C\C=C(/C#N)C1=[N+](C)c3ccccc3C1(C)C)C2(C)C
• InChI: InChI=1S/C28H30N3O2/c1-27(2)21-14-12-18(26(32)33-7)16-23(21)30(5)24(27)15-13-19(17-29)25-28(3,4)20-10-8-9-11-22(20)31(25)6/h8-16H,1-7H3/q+1
• InChIKey: RDFCVLMMMNGOGQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 56.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate?

The IUPAC name of methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate (CID 135295731) is methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate.

What is the SMILES notation for methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate?

The canonical SMILES for methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate is COC(=O)c1ccc2c(c1)N(C)/C(=C\C=C(/C#N)C1=[N+](C)c3ccccc3C1(C)C)C2(C)C.

What is the InChIKey of methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate?

The InChIKey is RDFCVLMMMNGOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3O2/c1-27(2)21-14-12-18(26(32)33-7)16-23(21)30(5)24(27)15-13-19(17-29)25-28(3,4)20-10-8-9-11-22(20)31(25)6/h8-16H,1-7H3/q+1.

What are the key properties of methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate?

methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(Z)-3-cyano-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole-6-carboxylate is sourced from PubChem (CID 135295731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).