3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate

C20H19N2O4- — CID 155932308

IUPAC3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate
SMILESCC(C)(C)OC(=O)n1c([O-])c(/[N+]([O-])=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N2O4/c1-20(2,3)26-19(24)22-16-12-8-7-11-15(16)17(18(22)23)21(25)13-14-9-5-4-6-10-14/h4-13,23H,1-3H3/p-1/b21-13-
InChIKeyHGLJDDNEBDINHQ-BKUYFWCQSA-M
MW351.38 g/mol
LogP3.76
Rot. Bonds2

About 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate

3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate (PubChem CID 155932308) has the molecular formula C20H19N2O4- and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate.

Molecular Properties

Compound Name3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate
PubChem CID155932308
Molecular FormulaC20H19N2O4-
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate
SMILESCC(C)(C)OC(=O)n1c([O-])c(/[N+]([O-])=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C20H20N2O4/c1-20(2,3)26-19(24)22-16-12-8-7-11-15(16)17(18(22)23)21(25)13-14-9-5-4-6-10-14/h4-13,23H,1-3H3/p-1/b21-13-
InChIKeyHGLJDDNEBDINHQ-BKUYFWCQSA-M
XLogP3.76
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.76
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate?
The IUPAC name of 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate (CID 155932308) is 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate.
What is the SMILES notation for 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate?
The canonical SMILES for 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate is CC(C)(C)OC(=O)n1c([O-])c(/[N+]([O-])=C/c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate?
The InChIKey is HGLJDDNEBDINHQ-BKUYFWCQSA-M. The full InChI is InChI=1S/C20H20N2O4/c1-20(2,3)26-19(24)22-16-12-8-7-11-15(16)17(18(22)23)21(25)13-14-9-5-4-6-10-14/h4-13,23H,1-3H3/p-1/b21-13-.
What are the key properties of 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate?
3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate has a molecular weight of 351.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate is sourced from PubChem (CID 155932308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).