methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate

C19H18N2O3 — CID 23880170

IUPACmethyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\C(=O)N(C(C)C)c3ccccc32)cc1
InChIInChI=1S/C19H18N2O3/c1-12(2)21-16-7-5-4-6-15(16)17(18(21)22)20-14-10-8-13(9-11-14)19(23)24-3/h4-12H,1-3H3/b20-17-
InChIKeyIENGFZNXYIESEJ-JZJYNLBNSA-N
MW322.36 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate

methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate (PubChem CID 23880170) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate
PubChem CID23880170
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\C(=O)N(C(C)C)c3ccccc32)cc1
InChIInChI=1S/C19H18N2O3/c1-12(2)21-16-7-5-4-6-15(16)17(18(21)22)20-14-10-8-13(9-11-14)19(23)24-3/h4-12H,1-3H3/b20-17-
InChIKeyIENGFZNXYIESEJ-JZJYNLBNSA-N
XLogP3.35
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
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-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate?
The IUPAC name of methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate (CID 23880170) is methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate?
The canonical SMILES for methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate is COC(=O)c1ccc(/N=C2\C(=O)N(C(C)C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate?
The InChIKey is IENGFZNXYIESEJ-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12(2)21-16-7-5-4-6-15(16)17(18(21)22)20-14-10-8-13(9-11-14)19(23)24-3/h4-12H,1-3H3/b20-17-.
What are the key properties of methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate?
methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate has a molecular weight of 322.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-oxo-1-propan-2-ylindol-3-ylidene)amino]benzoate is sourced from PubChem (CID 23880170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).