[(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate

C18H11Cl2N3O3 — CID 135434962

IUPAC[(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Cl)c(Cl)cc23)=Nc2ccccc21
InChIInChI=1S/C18H11Cl2N3O3/c1-8(24)26-23-16-9-4-2-3-5-13(9)21-17(16)15-10-6-11(19)12(20)7-14(10)22-18(15)25/h2-7,22,25H,1H3/b23-16+
InChIKeyBBZXYDVHLNKGFB-XQNSMLJCSA-N
MW388.21 g/mol
LogP4.58
Rot. Bonds2

About [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate

[(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (PubChem CID 135434962) has the molecular formula C18H11Cl2N3O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
PubChem CID135434962
Molecular FormulaC18H11Cl2N3O3
Molecular Weight388.21 g/mol
Exact Mass387.02
IUPAC Name[(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Cl)c(Cl)cc23)=Nc2ccccc21
InChIInChI=1S/C18H11Cl2N3O3/c1-8(24)26-23-16-9-4-2-3-5-13(9)21-17(16)15-10-6-11(19)12(20)7-14(10)22-18(15)25/h2-7,22,25H,1H3/b23-16+
InChIKeyBBZXYDVHLNKGFB-XQNSMLJCSA-N
XLogP4.58
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.58
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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Related Compounds

(Z)-5',6'-Dichloro-[2,3'-biindolinylidene]-2',3-dione
CID 135421131
Indirubin deriv. 8h
CID 135434954
Indirubin deriv. 8d
CID 135434957
Indirubin-3-acetoxime
CID 136043837
Indirubin deriv. 8c
CID 135434958
Indirubin deriv. 8i
CID 135434959
Indirubin deriv. 8b
CID 135434960
7-Fluoroindirubin-3-acetoxime
CID 136104466
(2''Z,3''E)-7-fluoroindirubin-3''-acetoxime
CID 135423807
5,6-dichloro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
CID 135499828
5-chloro-3-(5-chloro-3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
CID 135873221
5-chloro-3-[(E)-indazol-6-ylidenemethyl]-1H-indol-2-ol
CID 135988925

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate (CID 135434962) is [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Cl)c(Cl)cc23)=Nc2ccccc21.
What is the InChIKey of [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The InChIKey is BBZXYDVHLNKGFB-XQNSMLJCSA-N. The full InChI is InChI=1S/C18H11Cl2N3O3/c1-8(24)26-23-16-9-4-2-3-5-13(9)21-17(16)15-10-6-11(19)12(20)7-14(10)22-18(15)25/h2-7,22,25H,1H3/b23-16+.
What are the key properties of [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
[(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate has a molecular weight of 388.21 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(5,6-dichloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate is sourced from PubChem (CID 135434962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).