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

C16H11BrN2O3 — CID 137163283

IUPACmethyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H11BrN2O3/c1-22-16(21)9-2-5-11(6-3-9)18-14-12-8-10(17)4-7-13(12)19-15(14)20/h2-8H,1H3,(H,18,19,20)
InChIKeySYPMSDDCNHFSCP-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.31
Rot. Bonds2

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

methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate (PubChem CID 137163283) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
PubChem CID137163283
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Namemethyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H11BrN2O3/c1-22-16(21)9-2-5-11(6-3-9)18-14-12-8-10(17)4-7-13(12)19-15(14)20/h2-8H,1H3,(H,18,19,20)
InChIKeySYPMSDDCNHFSCP-UHFFFAOYSA-N
XLogP3.31
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.31
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 methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The IUPAC name of methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate (CID 137163283) is methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The canonical SMILES for methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate is COC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
The InChIKey is SYPMSDDCNHFSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c1-22-16(21)9-2-5-11(6-3-9)18-14-12-8-10(17)4-7-13(12)19-15(14)20/h2-8H,1H3,(H,18,19,20).
What are the key properties of methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate?
methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate has a molecular weight of 359.18 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate is sourced from PubChem (CID 137163283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).