[(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate

C27H26N2O2 — CID 126609755

IUPAC[(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H26N2O2/c1-3-27(30)31-28-25(17-22-14-8-7-11-20(22)2)24-19-29(18-21-12-5-4-6-13-21)26-16-10-9-15-23(24)26/h4-16,19H,3,17-18H2,1-2H3/b28-25+
InChIKeyCKNDOUSSENFTOK-AZPGRJICSA-N
MW410.52 g/mol
LogP5.90
Rot. Bonds7

About [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate

[(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate (PubChem CID 126609755) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
PubChem CID126609755
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name[(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H26N2O2/c1-3-27(30)31-28-25(17-22-14-8-7-11-20(22)2)24-19-29(18-21-12-5-4-6-13-21)26-16-10-9-15-23(24)26/h4-16,19H,3,17-18H2,1-2H3/b28-25+
InChIKeyCKNDOUSSENFTOK-AZPGRJICSA-N
XLogP5.90
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.90
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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Related Compounds

[(E)-[1-[1-(3-methylcyclohepta-1,2,4,6-tetraen-1-yl)indol-3-yl]-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 126609611
[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate
CID 126609875
[(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
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
1-(1-benzylindol-3-yl)ethanimine;propanoic acid
CID 144937842
1-benzyl-N-(2,3-dimethylphenyl)indole-3-carboxamide
CID 24661406
[(E)-[1-(1,5-dimethylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(3-methylbenzo[e]indol-1-yl)-2-phenylethylidene]amino] acetate;[(E)-[1-(1-methylbenzo[g]indol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] 2-phenylacetate
CID 172961278
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
The IUPAC name of [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate (CID 126609755) is [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate is CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
The InChIKey is CKNDOUSSENFTOK-AZPGRJICSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-3-27(30)31-28-25(17-22-14-8-7-11-20(22)2)24-19-29(18-21-12-5-4-6-13-21)26-16-10-9-15-23(24)26/h4-16,19H,3,17-18H2,1-2H3/b28-25+.
What are the key properties of [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate?
[(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate has a molecular weight of 410.52 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(1-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate is sourced from PubChem (CID 126609755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).