3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol

C19H16BrN3O4 — CID 135897878

IUPAC3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
SMILESOCC(O)CO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C19H16BrN3O4/c20-10-5-6-12-15(7-10)22-19(26)16(12)18-17(23-27-9-11(25)8-24)13-3-1-2-4-14(13)21-18/h1-7,11,22,24-26H,8-9H2/b23-17+
InChIKeyWGJYMAADCKSWKT-HAVVHWLPSA-N
MW430.26 g/mol
LogP2.84
Rot. Bonds5

About 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol

3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol (PubChem CID 135897878) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
PubChem CID135897878
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol
SMILESOCC(O)CO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21
InChIInChI=1S/C19H16BrN3O4/c20-10-5-6-12-15(7-10)22-19(26)16(12)18-17(23-27-9-11(25)8-24)13-3-1-2-4-14(13)21-18/h1-7,11,22,24-26H,8-9H2/b23-17+
InChIKeyWGJYMAADCKSWKT-HAVVHWLPSA-N
XLogP2.84
TPSA110.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.84
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-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
The IUPAC name of 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol (CID 135897878) is 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol.
What is the SMILES notation for 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
The canonical SMILES for 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol is OCC(O)CO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21.
What is the InChIKey of 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
The InChIKey is WGJYMAADCKSWKT-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c20-10-5-6-12-15(7-10)22-19(26)16(12)18-17(23-27-9-11(25)8-24)13-3-1-2-4-14(13)21-18/h1-7,11,22,24-26H,8-9H2/b23-17+.
What are the key properties of 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol?
3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol has a molecular weight of 430.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxypropane-1,2-diol is sourced from PubChem (CID 135897878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).