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

C26H23N3O4 — CID 126609875

IUPAC[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C26H23N3O4/c1-3-26(30)33-27-22(16-19-11-5-4-10-18(19)2)21-17-28(23-13-7-6-12-20(21)23)24-14-8-9-15-25(24)29(31)32/h4-15,17H,3,16H2,1-2H3/b27-22+
InChIKeyQIGVVGMRUDBTLQ-HPNDGRJYSA-N
MW441.49 g/mol
LogP5.75
Rot. Bonds7

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

[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate (PubChem CID 126609875) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate
PubChem CID126609875
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C26H23N3O4/c1-3-26(30)33-27-22(16-19-11-5-4-10-18(19)2)21-17-28(23-13-7-6-12-20(21)23)24-14-8-9-15-25(24)29(31)32/h4-15,17H,3,16H2,1-2H3/b27-22+
InChIKeyQIGVVGMRUDBTLQ-HPNDGRJYSA-N
XLogP5.75
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-benzylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] propanoate
CID 126609755
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
[(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
[(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate
CID 10358495
[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55914067
[(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
ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629760
[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate
CID 137469275
1-[1-(furan-2-yl)indol-3-yl]-2-(2-methylphenyl)ethanimine;propanoic acid
CID 144937970
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
acetic acid;1-[1-(ethoxymethyl)indol-3-yl]-2-(2-methylphenyl)ethanimine
CID 145261116
(1-methylindol-3-yl)-(3-methyl-4-nitrophenyl)methanone
CID 163878841

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate?
The IUPAC name of [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate (CID 126609875) is [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate.
What is the SMILES notation for [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate?
The canonical SMILES for [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate is CCC(=O)O/N=C(\Cc1ccccc1C)c1cn(-c2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate?
The InChIKey is QIGVVGMRUDBTLQ-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-3-26(30)33-27-22(16-19-11-5-4-10-18(19)2)21-17-28(23-13-7-6-12-20(21)23)24-14-8-9-15-25(24)29(31)32/h4-15,17H,3,16H2,1-2H3/b27-22+.
What are the key properties of [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate?
[(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate has a molecular weight of 441.49 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(2-methylphenyl)-1-[1-(2-nitrophenyl)indol-3-yl]ethylidene]amino] propanoate is sourced from PubChem (CID 126609875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).