[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate

C25H28N2O4 — CID 42899413

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)NC(C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C25H28N2O4/c1-16-9-8-10-18(13-16)23(29)26-17(2)24(30)31-15-19(28)14-22-25(3,4)20-11-6-7-12-21(20)27(22)5/h6-14,17H,15H2,1-5H3,(H,26,29)/b22-14+
InChIKeyWZPBEBSMGAVEQG-HYARGMPZSA-N
MW420.51 g/mol
LogP3.54
Rot. Bonds6

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 42899413) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate
PubChem CID42899413
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)NC(C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C25H28N2O4/c1-16-9-8-10-18(13-16)23(29)26-17(2)24(30)31-15-19(28)14-22-25(3,4)20-11-6-7-12-21(20)27(22)5/h6-14,17H,15H2,1-5H3,(H,26,29)/b22-14+
InChIKeyWZPBEBSMGAVEQG-HYARGMPZSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564505
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4002528
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(trifluoromethoxy)benzoate
CID 5007845
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3472051
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate (CID 42899413) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)NC(C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is WZPBEBSMGAVEQG-HYARGMPZSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-9-8-10-18(13-16)23(29)26-17(2)24(30)31-15-19(28)14-22-25(3,4)20-11-6-7-12-21(20)27(22)5/h6-14,17H,15H2,1-5H3,(H,26,29)/b22-14+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 420.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 42899413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).