N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide

C23H20ClN5O3 — CID 174104439

IUPACN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide
SMILESO=C(CON=C1C(c2c(O)[nH]c3ccc(Cl)cc23)=Nc2ccccc21)NC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C23H20ClN5O3/c24-11-5-6-17-13(7-11)19(23(31)27-17)22-21(12-3-1-2-4-16(12)26-22)29-32-10-18(30)28-20-14-8-25-9-15(14)20/h1-7,14-15,20,25,27,31H,8-10H2,(H,28,30)/t14-,15+,20?
InChIKeyVKAISVBMXNXKGF-DBIVSCPCSA-N
MW449.90 g/mol
LogP2.72
Rot. Bonds5

About N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide

N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide (PubChem CID 174104439) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide
PubChem CID174104439
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC NameN-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide
SMILESO=C(CON=C1C(c2c(O)[nH]c3ccc(Cl)cc23)=Nc2ccccc21)NC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C23H20ClN5O3/c24-11-5-6-17-13(7-11)19(23(31)27-17)22-21(12-3-1-2-4-16(12)26-22)29-32-10-18(30)28-20-14-8-25-9-15(14)20/h1-7,14-15,20,25,27,31H,8-10H2,(H,28,30)/t14-,15+,20?
InChIKeyVKAISVBMXNXKGF-DBIVSCPCSA-N
XLogP2.72
TPSA111.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', '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 N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide?
The IUPAC name of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide (CID 174104439) is N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide.
What is the SMILES notation for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide?
The canonical SMILES for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide is O=C(CON=C1C(c2c(O)[nH]c3ccc(Cl)cc23)=Nc2ccccc21)NC1[C@H]2CNC[C@@H]12.
What is the InChIKey of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide?
The InChIKey is VKAISVBMXNXKGF-DBIVSCPCSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c24-11-5-6-17-13(7-11)19(23(31)27-17)22-21(12-3-1-2-4-16(12)26-22)29-32-10-18(30)28-20-14-8-25-9-15(14)20/h1-7,14-15,20,25,27,31H,8-10H2,(H,28,30)/t14-,15+,20?.
What are the key properties of N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide?
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide has a molecular weight of 449.90 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-2-[[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyacetamide is sourced from PubChem (CID 174104439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).