[deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H26NO4+ — CID 87853519

About [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

[deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 87853519) has the molecular formula C19H26NO4+ and a molecular weight of 333.43 g/mol. Its IUPAC name is [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• PubChem CID: 87853519
• Molecular Formula: C19H26NO4+
• Molecular Weight: 333.43 g/mol
• Exact Mass: 333.19
• IUPAC Name: [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• SMILES: [2H]C(OC(=O)C1C(C=C(C)C)C1(C)C)C1C(=O)C2=C(CCCC2)[N+]1=O
• InChI: InChI=1S/C19H26NO4/c1-11(2)9-13-16(19(13,3)4)18(22)24-10-15-17(21)12-7-5-6-8-14(12)20(15)23/h9,13,15-16H,5-8,10H2,1-4H3/q+1/i10D
• InChIKey: QTXDLWOEXZLKKZ-MMIHMFRQSA-N
• XLogP: 3.33
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.43
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The IUPAC name of [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 87853519) is [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

What is the SMILES notation for [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The canonical SMILES for [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is [2H]C(OC(=O)C1C(C=C(C)C)C1(C)C)C1C(=O)C2=C(CCCC2)[N+]1=O.

What is the InChIKey of [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

The InChIKey is QTXDLWOEXZLKKZ-MMIHMFRQSA-N. The full InChI is InChI=1S/C19H26NO4/c1-11(2)9-13-16(19(13,3)4)18(22)24-10-15-17(21)12-7-5-6-8-14(12)20(15)23/h9,13,15-16H,5-8,10H2,1-4H3/q+1/i10D.

What are the key properties of [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?

[deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [deuterio-(1,3-dioxo-4,5,6,7-tetrahydro-2H-indol-1-ium-2-yl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 87853519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).