(2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide

C17H24N2O5 — CID 134960759

IUPAC(2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide
SMILESCCCCO[C@@H]1/C(=[N+](\[O-])O)c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5/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,(H,21,22)/t15-/m1/s1
InChIKeyQDDAWFBAUYBMQB-OAHLLOKOSA-N
MW336.39 g/mol
LogP3.27
Rot. Bonds4

About (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide

(2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide (PubChem CID 134960759) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide.

Molecular Properties

Compound Name(2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide
PubChem CID134960759
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide
SMILESCCCCO[C@@H]1/C(=[N+](\[O-])O)c2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O5/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,(H,21,22)/t15-/m1/s1
InChIKeyQDDAWFBAUYBMQB-OAHLLOKOSA-N
XLogP3.27
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
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': 'oxime_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 (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide?
The IUPAC name of (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide (CID 134960759) is (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide.
What is the SMILES notation for (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide?
The canonical SMILES for (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide is CCCCO[C@@H]1/C(=[N+](\[O-])O)c2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide?
The InChIKey is QDDAWFBAUYBMQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O5/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,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide?
(2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide has a molecular weight of 336.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butoxy-N-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-indol-3-imine oxide is sourced from PubChem (CID 134960759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).