2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid

C18H13N3O4 — CID 162460426

IUPAC2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid
SMILESO=C(O)CO/N=C1\C2=CC=CCC2=N\C1=C1\C(=O)N=C2CC=CC=C21
InChIInChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15+,21-16+
InChIKeyBFQRPTKOSYMPOL-JQILVBFNSA-N
MW335.32 g/mol
LogP1.91
Rot. Bonds3

About 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid

2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid (PubChem CID 162460426) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid
PubChem CID162460426
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid
SMILESO=C(O)CO/N=C1\C2=CC=CCC2=N\C1=C1\C(=O)N=C2CC=CC=C21
InChIInChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15+,21-16+
InChIKeyBFQRPTKOSYMPOL-JQILVBFNSA-N
XLogP1.91
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid (CID 162460426) is 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid is O=C(O)CO/N=C1\C2=CC=CCC2=N\C1=C1\C(=O)N=C2CC=CC=C21.
What is the InChIKey of 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid?
The InChIKey is BFQRPTKOSYMPOL-JQILVBFNSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15+,21-16+.
What are the key properties of 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid?
2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid has a molecular weight of 335.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 162460426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).