[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate

C26H30N2O4 — CID 2511223

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H30N2O4/c1-17(2)23(27-24(30)18-11-7-6-8-12-18)25(31)32-16-19(29)15-22-26(3,4)20-13-9-10-14-21(20)28(22)5/h6-15,17,23H,16H2,1-5H3,(H,27,30)/b22-15+/t23-/m0/s1
InChIKeyNAIMMYRZWGHDCT-DWFNGTSHSA-N
MW434.54 g/mol
LogP3.86
Rot. Bonds7

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2511223) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2511223
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C26H30N2O4/c1-17(2)23(27-24(30)18-11-7-6-8-12-18)25(31)32-16-19(29)15-22-26(3,4)20-13-9-10-14-21(20)28(22)5/h6-15,17,23H,16H2,1-5H3,(H,27,30)/b22-15+/t23-/m0/s1
InChIKeyNAIMMYRZWGHDCT-DWFNGTSHSA-N
XLogP3.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate (CID 2511223) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is NAIMMYRZWGHDCT-DWFNGTSHSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17(2)23(27-24(30)18-11-7-6-8-12-18)25(31)32-16-19(29)15-22-26(3,4)20-13-9-10-14-21(20)28(22)5/h6-15,17,23H,16H2,1-5H3,(H,27,30)/b22-15+/t23-/m0/s1.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 434.54 g/mol, XLogP of 3.86, 7 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] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2511223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).