[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate

C25H29N3O3 — CID 144937941

IUPAC[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
SMILESCCCCCC/C(=N\OC(=O)CC)C(=O)c1cn(-c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C25H29N3O3/c1-3-5-6-7-11-22(27-31-24(29)4-2)25(30)21-17-28(19-15-13-18(26)14-16-19)23-12-9-8-10-20(21)23/h8-10,12-17H,3-7,11,26H2,1-2H3/b27-22+
InChIKeyDUKGGRNNZPIOMK-HPNDGRJYSA-N
MW419.53 g/mol
LogP5.68
Rot. Bonds10

About [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate

[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate (PubChem CID 144937941) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
PubChem CID144937941
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
SMILESCCCCCC/C(=N\OC(=O)CC)C(=O)c1cn(-c2ccc(N)cc2)c2ccccc12
InChIInChI=1S/C25H29N3O3/c1-3-5-6-7-11-22(27-31-24(29)4-2)25(30)21-17-28(19-15-13-18(26)14-16-19)23-12-9-8-10-20(21)23/h8-10,12-17H,3-7,11,26H2,1-2H3/b27-22+
InChIKeyDUKGGRNNZPIOMK-HPNDGRJYSA-N
XLogP5.68
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
CID 126609753
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
acetic acid;ethane;4-(3-heptanimidoylindol-1-yl)aniline
CID 145376529
[(E)-[1-(1-benzylindol-3-yl)-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-cyanophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-[1-(4-nitrophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate;[(E)-[1-oxo-1-(1-phenylindol-3-yl)octan-2-ylidene]amino] acetate
CID 172966349
[(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-[3-[3-[(E)-N-acetyloxy-C-hexylcarbonimidoyl]indol-1-yl]phenyl]ethylideneamino] acetate
CID 145280229
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate
CID 137469275
[(E)-1-(1-thiophen-2-ylindol-3-yl)heptylideneamino] acetate
CID 126609661
[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
CID 145280176
[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate?
The IUPAC name of [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate (CID 144937941) is [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate is CCCCCC/C(=N\OC(=O)CC)C(=O)c1cn(-c2ccc(N)cc2)c2ccccc12.
What is the InChIKey of [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate?
The InChIKey is DUKGGRNNZPIOMK-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-5-6-7-11-22(27-31-24(29)4-2)25(30)21-17-28(19-15-13-18(26)14-16-19)23-12-9-8-10-20(21)23/h8-10,12-17H,3-7,11,26H2,1-2H3/b27-22+.
What are the key properties of [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate?
[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate has a molecular weight of 419.53 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate is sourced from PubChem (CID 144937941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).