2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide

C22H23N5O3 — CID 135421185

IUPAC2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
SMILESO=C(CO/N=C/c1ccccc1)/N=N/c1c(O)n(CN2CCCC2)c2ccccc12
InChIInChI=1S/C22H23N5O3/c28-20(15-30-23-14-17-8-2-1-3-9-17)24-25-21-18-10-4-5-11-19(18)27(22(21)29)16-26-12-6-7-13-26/h1-5,8-11,14,29H,6-7,12-13,15-16H2/b23-14+,25-24+
InChIKeyRQLVAKVLLOJZPC-NSXTUZQOSA-N
MW405.46 g/mol
LogP4.06
Rot. Bonds7

About 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide

2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide (PubChem CID 135421185) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide.

Molecular Properties

Compound Name2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
PubChem CID135421185
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
SMILESO=C(CO/N=C/c1ccccc1)/N=N/c1c(O)n(CN2CCCC2)c2ccccc12
InChIInChI=1S/C22H23N5O3/c28-20(15-30-23-14-17-8-2-1-3-9-17)24-25-21-18-10-4-5-11-19(18)27(22(21)29)16-26-12-6-7-13-26/h1-5,8-11,14,29H,6-7,12-13,15-16H2/b23-14+,25-24+
InChIKeyRQLVAKVLLOJZPC-NSXTUZQOSA-N
XLogP4.06
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
The IUPAC name of 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide (CID 135421185) is 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide.
What is the SMILES notation for 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
The canonical SMILES for 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide is O=C(CO/N=C/c1ccccc1)/N=N/c1c(O)n(CN2CCCC2)c2ccccc12.
What is the InChIKey of 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
The InChIKey is RQLVAKVLLOJZPC-NSXTUZQOSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-20(15-30-23-14-17-8-2-1-3-9-17)24-25-21-18-10-4-5-11-19(18)27(22(21)29)16-26-12-6-7-13-26/h1-5,8-11,14,29H,6-7,12-13,15-16H2/b23-14+,25-24+.
What are the key properties of 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide has a molecular weight of 405.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-benzylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide is sourced from PubChem (CID 135421185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).