[(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate

C59H49FN4O5 — CID 137469241

IUPAC[(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccc(Cc3ccccc3C/C(=N\OC(=O)CC)c3cn(-c4ccc(F)cc4)c4ccccc34)cc12
InChIInChI=1S/C59H49FN4O5/c1-4-57(65)68-61-53(35-43-18-10-9-15-39(43)3)52-38-64(47-28-24-42(25-29-47)59(67)41-16-7-6-8-17-41)56-32-23-40(34-50(52)56)33-44-19-11-12-20-45(44)36-54(62-69-58(66)5-2)51-37-63(48-30-26-46(60)27-31-48)55-22-14-13-21-49(51)55/h6-32,34,37-38H,4-5,33,35-36H2,1-3H3/b61-53+,62-54+
InChIKeyFDQOAOGZLKVBFB-GWSRDVAUSA-N
MW913.06 g/mol
LogP12.64
Rot. Bonds16

About [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate

[(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate (PubChem CID 137469241) has the molecular formula C59H49FN4O5 and a molecular weight of 913.06 g/mol. Its IUPAC name is [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
PubChem CID137469241
Molecular FormulaC59H49FN4O5
Molecular Weight913.06 g/mol
Exact Mass912.37
IUPAC Name[(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccc(Cc3ccccc3C/C(=N\OC(=O)CC)c3cn(-c4ccc(F)cc4)c4ccccc34)cc12
InChIInChI=1S/C59H49FN4O5/c1-4-57(65)68-61-53(35-43-18-10-9-15-39(43)3)52-38-64(47-28-24-42(25-29-47)59(67)41-16-7-6-8-17-41)56-32-23-40(34-50(52)56)33-44-19-11-12-20-45(44)36-54(62-69-58(66)5-2)51-37-63(48-30-26-46(60)27-31-48)55-22-14-13-21-49(51)55/h6-32,34,37-38H,4-5,33,35-36H2,1-3H3/b61-53+,62-54+
InChIKeyFDQOAOGZLKVBFB-GWSRDVAUSA-N
XLogP12.64
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.06
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
The IUPAC name of [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate (CID 137469241) is [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate is CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccc(Cc3ccccc3C/C(=N\OC(=O)CC)c3cn(-c4ccc(F)cc4)c4ccccc34)cc12.
What is the InChIKey of [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
The InChIKey is FDQOAOGZLKVBFB-GWSRDVAUSA-N. The full InChI is InChI=1S/C59H49FN4O5/c1-4-57(65)68-61-53(35-43-18-10-9-15-39(43)3)52-38-64(47-28-24-42(25-29-47)59(67)41-16-7-6-8-17-41)56-32-23-40(34-50(52)56)33-44-19-11-12-20-45(44)36-54(62-69-58(66)5-2)51-37-63(48-30-26-46(60)27-31-48)55-22-14-13-21-49(51)55/h6-32,34,37-38H,4-5,33,35-36H2,1-3H3/b61-53+,62-54+.
What are the key properties of [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate?
[(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate has a molecular weight of 913.06 g/mol, XLogP of 12.64, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-(4-benzoylphenyl)-5-[[2-[(2E)-2-[1-(4-fluorophenyl)indol-3-yl]-2-propanoyloxyiminoethyl]phenyl]methyl]indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate is sourced from PubChem (CID 137469241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).