4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol

C20H19N3O4 — CID 135398511

IUPAC4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol
SMILESOCC(O)CCO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2/b23-18+
InChIKeyTWOSIFOFWWXXIG-PTGBLXJZSA-N
MW365.39 g/mol
LogP2.47
Rot. Bonds6

About 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol

4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol (PubChem CID 135398511) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol
PubChem CID135398511
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol
SMILESOCC(O)CCO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2/b23-18+
InChIKeyTWOSIFOFWWXXIG-PTGBLXJZSA-N
XLogP2.47
TPSA110.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol?
The IUPAC name of 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol (CID 135398511) is 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol.
What is the SMILES notation for 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol?
The canonical SMILES for 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol is OCC(O)CCO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21.
What is the InChIKey of 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol?
The InChIKey is TWOSIFOFWWXXIG-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,22,24-26H,9-11H2/b23-18+.
What are the key properties of 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol?
4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol has a molecular weight of 365.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxybutane-1,2-diol is sourced from PubChem (CID 135398511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).