[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate

C38H28N2O4 — CID 137469275

IUPAC[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate
SMILESCc1ccccc1C/C(=N\OC(=O)c1ccccc1)C(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C38H28N2O4/c1-26-12-8-9-17-30(26)24-34(39-44-38(43)29-15-6-3-7-16-29)37(42)33-25-40(35-19-11-10-18-32(33)35)31-22-20-28(21-23-31)36(41)27-13-4-2-5-14-27/h2-23,25H,24H2,1H3/b39-34+
InChIKeyKWMZGPQWRSUBAO-JQJRJOTLSA-N
MW576.65 g/mol
LogP7.81
Rot. Bonds9

About [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate

[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate (PubChem CID 137469275) has the molecular formula C38H28N2O4 and a molecular weight of 576.65 g/mol. Its IUPAC name is [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate
PubChem CID137469275
Molecular FormulaC38H28N2O4
Molecular Weight576.65 g/mol
Exact Mass576.20
IUPAC Name[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate
SMILESCc1ccccc1C/C(=N\OC(=O)c1ccccc1)C(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C38H28N2O4/c1-26-12-8-9-17-30(26)24-34(39-44-38(43)29-15-6-3-7-16-29)37(42)33-25-40(35-19-11-10-18-32(33)35)31-22-20-28(21-23-31)36(41)27-13-4-2-5-14-27/h2-23,25H,24H2,1H3/b39-34+
InChIKeyKWMZGPQWRSUBAO-JQJRJOTLSA-N
XLogP7.81
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate;[(E)-[1-[1-(4-fluorophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 172984942
[4-(3-ethanimidoylindol-1-yl)phenyl]-phenylmethanone
CID 144937847
[(E)-[1-[1-(4-acetylphenyl)-2-methylindol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 172919631
[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
CID 144937941
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
ethyl 4-[3-(2-fluorobenzoyl)indol-1-yl]benzoate
CID 118142028
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
phenyl-(1-phenylindol-3-yl)methanimine;propanoic acid
CID 144937942
[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 126609611
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate
CID 126609875

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
The IUPAC name of [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate (CID 137469275) is [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate is Cc1ccccc1C/C(=N\OC(=O)c1ccccc1)C(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
The InChIKey is KWMZGPQWRSUBAO-JQJRJOTLSA-N. The full InChI is InChI=1S/C38H28N2O4/c1-26-12-8-9-17-30(26)24-34(39-44-38(43)29-15-6-3-7-16-29)37(42)33-25-40(35-19-11-10-18-32(33)35)31-22-20-28(21-23-31)36(41)27-13-4-2-5-14-27/h2-23,25H,24H2,1H3/b39-34+.
What are the key properties of [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate has a molecular weight of 576.65 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate is sourced from PubChem (CID 137469275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).