[(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

C86H74FN7O7 — CID 172984942

IUPAC[(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
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C#N)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C33H28N2O3.C27H23N3O2.C26H23FN2O2/c1-3-32(36)38-34-30(21-26-14-8-7-11-23(26)2)29-22-35(31-16-10-9-15-28(29)31)27-19-17-25(18-20-27)33(37)24-12-5-4-6-13-24;1-3-27(31)32-29-25(16-21-9-5-4-8-19(21)2)24-18-30(26-11-7-6-10-23(24)26)22-14-12-20(17-28)13-15-22;1-3-26(30)31-28-24(16-19-9-5-4-8-18(19)2)23-17-29(21-14-12-20(27)13-15-21)25-11-7-6-10-22(23)25/h4-20,22H,3,21H2,1-2H3;4-15,18H,3,16H2,1-2H3;4-15,17H,3,16H2,1-2H3/b34-30+;29-25+;28-24+
InChIKeyNGWKKCCJFGNKDH-RUBSPTBGSA-N
MW1336.58 g/mol
LogP18.76
Rot. Bonds20

About [(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

[(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 (PubChem CID 172984942) has the molecular formula C86H74FN7O7 and a molecular weight of 1336.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172984942
Molecular FormulaC86H74FN7O7
Molecular Weight1336.58 g/mol
Exact Mass1335.56
IUPAC Name[(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
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C#N)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C33H28N2O3.C27H23N3O2.C26H23FN2O2/c1-3-32(36)38-34-30(21-26-14-8-7-11-23(26)2)29-22-35(31-16-10-9-15-28(29)31)27-19-17-25(18-20-27)33(37)24-12-5-4-6-13-24;1-3-27(31)32-29-25(16-21-9-5-4-8-19(21)2)24-18-30(26-11-7-6-10-23(24)26)22-14-12-20(17-28)13-15-22;1-3-26(30)31-28-24(16-19-9-5-4-8-18(19)2)23-17-29(21-14-12-20(27)13-15-21)25-11-7-6-10-22(23)25/h4-20,22H,3,21H2,1-2H3;4-15,18H,3,16H2,1-2H3;4-15,17H,3,16H2,1-2H3/b34-30+;29-25+;28-24+
InChIKeyNGWKKCCJFGNKDH-RUBSPTBGSA-N
XLogP18.76
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.58
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C#N)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12.CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of [(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?
The InChIKey is NGWKKCCJFGNKDH-RUBSPTBGSA-N. The full InChI is InChI=1S/C33H28N2O3.C27H23N3O2.C26H23FN2O2/c1-3-32(36)38-34-30(21-26-14-8-7-11-23(26)2)29-22-35(31-16-10-9-15-28(29)31)27-19-17-25(18-20-27)33(37)24-12-5-4-6-13-24;1-3-27(31)32-29-25(16-21-9-5-4-8-19(21)2)24-18-30(26-11-7-6-10-23(24)26)22-14-12-20(17-28)13-15-22;1-3-26(30)31-28-24(16-19-9-5-4-8-18(19)2)23-17-29(21-14-12-20(27)13-15-21)25-11-7-6-10-22(23)25/h4-20,22H,3,21H2,1-2H3;4-15,18H,3,16H2,1-2H3;4-15,17H,3,16H2,1-2H3/b34-30+;29-25+;28-24+.
What are the key properties of [(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?
[(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 has a molecular weight of 1336.58 g/mol, XLogP of 18.76, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172984942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).