N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide

C20H20N2O4 — CID 155932309

IUPACN-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide
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/b21-13-
InChIKeyHGLJDDNEBDINHQ-BKUYFWCQSA-N
MW352.39 g/mol
LogP4.39
Rot. Bonds2

About N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide

N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide (PubChem CID 155932309) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide
PubChem CID155932309
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide
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/b21-13-
InChIKeyHGLJDDNEBDINHQ-BKUYFWCQSA-N
XLogP4.39
TPSA77.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
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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Related Compounds

3-[(Z)-benzylidene(oxido)azaniumyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-olate
CID 155932308
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
CID 87196457
tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
CID 134947943
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide?
The IUPAC name of N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide (CID 155932309) is N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide is CC(C)(C)OC(=O)n1c(O)c(/[N+]([O-])=C/c2ccccc2)c2ccccc21.
What is the InChIKey of N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide?
The InChIKey is HGLJDDNEBDINHQ-BKUYFWCQSA-N. 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/b21-13-.
What are the key properties of N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide?
N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide has a molecular weight of 352.39 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide is sourced from PubChem (CID 155932309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).