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

C17H23N2O5- — CID 134960758

IUPAC[(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium
SMILESCCCCO[C@@H]1C(=[N+]([O-])[O-])c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N2O5/c1-5-6-11-23-15-14(19(21)22)12-9-7-8-10-13(12)18(15)16(20)24-17(2,3)4/h7-10,15H,5-6,11H2,1-4H3/q-1/t15-/m1/s1
InChIKeyXAMVRLATTSMECC-OAHLLOKOSA-N
MW335.38 g/mol
LogP3.38
Rot. Bonds4

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

[(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium (PubChem CID 134960758) has the molecular formula C17H23N2O5- and a molecular weight of 335.38 g/mol. Its IUPAC name is [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium
PubChem CID134960758
Molecular FormulaC17H23N2O5-
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name[(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium
SMILESCCCCO[C@@H]1C(=[N+]([O-])[O-])c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N2O5/c1-5-6-11-23-15-14(19(21)22)12-9-7-8-10-13(12)18(15)16(20)24-17(2,3)4/h7-10,15H,5-6,11H2,1-4H3/q-1/t15-/m1/s1
InChIKeyXAMVRLATTSMECC-OAHLLOKOSA-N
XLogP3.38
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
The IUPAC name of [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium (CID 134960758) is [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium.
What is the SMILES notation for [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
The canonical SMILES for [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium is CCCCO[C@@H]1C(=[N+]([O-])[O-])c2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
The InChIKey is XAMVRLATTSMECC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N2O5/c1-5-6-11-23-15-14(19(21)22)12-9-7-8-10-13(12)18(15)16(20)24-17(2,3)4/h7-10,15H,5-6,11H2,1-4H3/q-1/t15-/m1/s1.
What are the key properties of [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium?
[(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium has a molecular weight of 335.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-ylidene]-dioxidoazanium is sourced from PubChem (CID 134960758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).