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

C19H17N3O4 — CID 135510708

IUPAC3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
SMILESOCC(O)CO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C19H17N3O4/c23-9-11(24)10-26-22-17-13-6-2-4-8-15(13)20-18(17)16-12-5-1-3-7-14(12)21-19(16)25/h1-8,11,21,23-25H,9-10H2/b22-17+
InChIKeyVWZPBTLHRKKDDW-OQKWZONESA-N
MW351.36 g/mol
LogP2.08
Rot. Bonds5

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

3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol (PubChem CID 135510708) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
PubChem CID135510708
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
SMILESOCC(O)CO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C19H17N3O4/c23-9-11(24)10-26-22-17-13-6-2-4-8-15(13)20-18(17)16-12-5-1-3-7-14(12)21-19(16)25/h1-8,11,21,23-25H,9-10H2/b22-17+
InChIKeyVWZPBTLHRKKDDW-OQKWZONESA-N
XLogP2.08
TPSA110.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.08
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 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
The IUPAC name of 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol (CID 135510708) is 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol.
What is the SMILES notation for 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
The canonical SMILES for 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol is OCC(O)CO/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21.
What is the InChIKey of 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
The InChIKey is VWZPBTLHRKKDDW-OQKWZONESA-N. The full InChI is InChI=1S/C19H17N3O4/c23-9-11(24)10-26-22-17-13-6-2-4-8-15(13)20-18(17)16-12-5-1-3-7-14(12)21-19(16)25/h1-8,11,21,23-25H,9-10H2/b22-17+.
What are the key properties of 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol has a molecular weight of 351.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol is sourced from PubChem (CID 135510708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).