[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate

C22H16N2O3 — CID 1488576

IUPAC[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H16N2O3/c1-15-9-5-6-12-17(15)22(26)27-23-20-18-13-7-8-14-19(18)24(21(20)25)16-10-3-2-4-11-16/h2-14H,1H3
InChIKeyKOKRLKNMCNPLHN-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.23
Rot. Bonds3

About [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate

[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate (PubChem CID 1488576) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate.

Molecular Properties

Compound Name[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate
PubChem CID1488576
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H16N2O3/c1-15-9-5-6-12-17(15)22(26)27-23-20-18-13-7-8-14-19(18)24(21(20)25)16-10-3-2-4-11-16/h2-14H,1H3
InChIKeyKOKRLKNMCNPLHN-UHFFFAOYSA-N
XLogP4.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate?
The IUPAC name of [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate (CID 1488576) is [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate.
What is the SMILES notation for [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate?
The canonical SMILES for [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate is Cc1ccccc1C(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate?
The InChIKey is KOKRLKNMCNPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-15-9-5-6-12-17(15)22(26)27-23-20-18-13-7-8-14-19(18)24(21(20)25)16-10-3-2-4-11-16/h2-14H,1H3.
What are the key properties of [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate?
[(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate has a molecular weight of 356.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxo-1-phenylindol-3-ylidene)amino] 2-methylbenzoate is sourced from PubChem (CID 1488576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).