1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone

C23H21N5O3 — CID 169132941

IUPAC1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
SMILESO=C(CON=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21)N1CC2(CNC2)C1
InChIInChI=1S/C23H21N5O3/c29-18(28-12-23(13-28)10-24-11-23)9-31-27-20-15-6-2-4-8-17(15)25-21(20)19-14-5-1-3-7-16(14)26-22(19)30/h1-8,24,26,30H,9-13H2
InChIKeyPKYPUANUAKGWIT-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.16
Rot. Bonds4

About 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone

1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone (PubChem CID 169132941) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone.

Molecular Properties

Compound Name1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
PubChem CID169132941
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
SMILESO=C(CON=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21)N1CC2(CNC2)C1
InChIInChI=1S/C23H21N5O3/c29-18(28-12-23(13-28)10-24-11-23)9-31-27-20-15-6-2-4-8-17(15)25-21(20)19-14-5-1-3-7-16(14)26-22(19)30/h1-8,24,26,30H,9-13H2
InChIKeyPKYPUANUAKGWIT-UHFFFAOYSA-N
XLogP2.16
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
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 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone?
The IUPAC name of 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone (CID 169132941) is 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone.
What is the SMILES notation for 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone?
The canonical SMILES for 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone is O=C(CON=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21)N1CC2(CNC2)C1.
What is the InChIKey of 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone?
The InChIKey is PKYPUANUAKGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-18(28-12-23(13-28)10-24-11-23)9-31-27-20-15-6-2-4-8-17(15)25-21(20)19-14-5-1-3-7-16(14)26-22(19)30/h1-8,24,26,30H,9-13H2.
What are the key properties of 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone?
1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone has a molecular weight of 415.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone is sourced from PubChem (CID 169132941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).