[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate

C18H13N3O3 — CID 135434954

IUPAC[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C18H13N3O3/c1-10(22)24-21-16-12-7-3-5-9-14(12)19-17(16)15-11-6-2-4-8-13(11)20-18(15)23/h2-9,20,23H,1H3/b21-16+
InChIKeySPLHCOMFUFSNNE-LTGZKZEYSA-N
MW319.32 g/mol
LogP3.28
Rot. Bonds2

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

[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (PubChem CID 135434954) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
PubChem CID135434954
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIInChI=1S/C18H13N3O3/c1-10(22)24-21-16-12-7-3-5-9-14(12)19-17(16)15-11-6-2-4-8-13(11)20-18(15)23/h2-9,20,23H,1H3/b21-16+
InChIKeySPLHCOMFUFSNNE-LTGZKZEYSA-N
XLogP3.28
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (CID 135434954) is [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is CC(=O)O/N=C1/C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21.
What is the InChIKey of [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The InChIKey is SPLHCOMFUFSNNE-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-10(22)24-21-16-12-7-3-5-9-14(12)19-17(16)15-11-6-2-4-8-13(11)20-18(15)23/h2-9,20,23H,1H3/b21-16+.
What are the key properties of [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate has a molecular weight of 319.32 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is sourced from PubChem (CID 135434954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).