[(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate

C20H15N3O3 — CID 135434959

IUPAC[(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESC=Cc1ccc2c(C3=Nc4ccccc4/C3=N\OC(C)=O)c(O)[nH]c2c1
InChIInChI=1S/C20H15N3O3/c1-3-12-8-9-13-16(10-12)22-20(25)17(13)19-18(23-26-11(2)24)14-6-4-5-7-15(14)21-19/h3-10,22,25H,1H2,2H3/b23-18+
InChIKeyBMKAEDSPKKTWID-PTGBLXJZSA-N
MW345.36 g/mol
LogP3.92
Rot. Bonds3

About [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate

[(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (PubChem CID 135434959) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
PubChem CID135434959
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name[(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESC=Cc1ccc2c(C3=Nc4ccccc4/C3=N\OC(C)=O)c(O)[nH]c2c1
InChIInChI=1S/C20H15N3O3/c1-3-12-8-9-13-16(10-12)22-20(25)17(13)19-18(23-26-11(2)24)14-6-4-5-7-15(14)21-19/h3-10,22,25H,1H2,2H3/b23-18+
InChIKeyBMKAEDSPKKTWID-PTGBLXJZSA-N
XLogP3.92
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.92
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-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (CID 135434959) is [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is C=Cc1ccc2c(C3=Nc4ccccc4/C3=N\OC(C)=O)c(O)[nH]c2c1.
What is the InChIKey of [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The InChIKey is BMKAEDSPKKTWID-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-3-12-8-9-13-16(10-12)22-20(25)17(13)19-18(23-26-11(2)24)14-6-4-5-7-15(14)21-19/h3-10,22,25H,1H2,2H3/b23-18+.
What are the key properties of [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
[(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate has a molecular weight of 345.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(6-ethenyl-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is sourced from PubChem (CID 135434959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).