[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium

C14H17N2O5- — CID 162417888

IUPAC[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium
SMILESCOC1C(=[N+]([O-])[O-])c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17N2O5/c1-14(2,3)21-13(17)15-10-8-6-5-7-9(10)11(16(18)19)12(15)20-4/h5-8,12H,1-4H3/q-1
InChIKeyZXUZGRVCRSTWHD-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.21
Rot. Bonds1

About [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium

[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium (PubChem CID 162417888) has the molecular formula C14H17N2O5- and a molecular weight of 293.30 g/mol. Its IUPAC name is [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium
PubChem CID162417888
Molecular FormulaC14H17N2O5-
Molecular Weight293.30 g/mol
Exact Mass293.11
IUPAC Name[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium
SMILESCOC1C(=[N+]([O-])[O-])c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17N2O5/c1-14(2,3)21-13(17)15-10-8-6-5-7-9(10)11(16(18)19)12(15)20-4/h5-8,12H,1-4H3/q-1
InChIKeyZXUZGRVCRSTWHD-UHFFFAOYSA-N
XLogP2.21
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
The IUPAC name of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium (CID 162417888) is [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium.
What is the SMILES notation for [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
The canonical SMILES for [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium is COC1C(=[N+]([O-])[O-])c2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
The InChIKey is ZXUZGRVCRSTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O5/c1-14(2,3)21-13(17)15-10-8-6-5-7-9(10)11(16(18)19)12(15)20-4/h5-8,12H,1-4H3/q-1.
What are the key properties of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium has a molecular weight of 293.30 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium is sourced from PubChem (CID 162417888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).