propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate

C18H15BrN2O3 — CID 135559304

IUPACpropan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H15BrN2O3/c1-10(2)24-18(23)11-3-6-13(7-4-11)20-16-14-9-12(19)5-8-15(14)21-17(16)22/h3-10H,1-2H3,(H,20,21,22)
InChIKeyXMXSURHQXXYBDL-UHFFFAOYSA-N
MW387.23 g/mol
LogP4.09
Rot. Bonds3

About propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate

propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate (PubChem CID 135559304) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
PubChem CID135559304
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Namepropan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C18H15BrN2O3/c1-10(2)24-18(23)11-3-6-13(7-4-11)20-16-14-9-12(19)5-8-15(14)21-17(16)22/h3-10H,1-2H3,(H,20,21,22)
InChIKeyXMXSURHQXXYBDL-UHFFFAOYSA-N
XLogP4.09
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate (CID 135559304) is propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate is CC(C)OC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The InChIKey is XMXSURHQXXYBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-10(2)24-18(23)11-3-6-13(7-4-11)20-16-14-9-12(19)5-8-15(14)21-17(16)22/h3-10H,1-2H3,(H,20,21,22).
What are the key properties of propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate has a molecular weight of 387.23 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate is sourced from PubChem (CID 135559304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).