methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate

C28H32N3O3S+ — CID 147632183

About methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate

methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate (PubChem CID 147632183) has the molecular formula C28H32N3O3S+ and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate
• PubChem CID: 147632183
• Molecular Formula: C28H32N3O3S+
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.22
• IUPAC Name: methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1sc(N3CCOCC3)nc1-c1ccccc1)[NH+]2C
• InChI: InChI=1S/C28H31N3O3S/c1-28(2)21-18-20(26(32)33-4)10-11-22(21)30(3)24(28)13-12-23-25(19-8-6-5-7-9-19)29-27(35-23)31-14-16-34-17-15-31/h5-13,18,24H,14-17H2,1-4H3/p+1/b13-12+
• InChIKey: GFXSMVXASGEHJU-OUKQBFOZSA-O
• XLogP: 3.95
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate?

The IUPAC name of methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate (CID 147632183) is methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate.

What is the SMILES notation for methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate?

The canonical SMILES for methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1sc(N3CCOCC3)nc1-c1ccccc1)[NH+]2C.

What is the InChIKey of methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate?

The InChIKey is GFXSMVXASGEHJU-OUKQBFOZSA-O. The full InChI is InChI=1S/C28H31N3O3S/c1-28(2)21-18-20(26(32)33-4)10-11-22(21)30(3)24(28)13-12-23-25(19-8-6-5-7-9-19)29-27(35-23)31-14-16-34-17-15-31/h5-13,18,24H,14-17H2,1-4H3/p+1/b13-12+.

What are the key properties of methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate?

methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,3,3-trimethyl-2-[(E)-2-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)ethenyl]-1,2-dihydroindol-1-ium-5-carboxylate is sourced from PubChem (CID 147632183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).