[3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate

C21H26N2O4 — CID 71887845

IUPAC[3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate
SMILESCC(OC(=O)C1CCC(=O)NC1)C(=O)C=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H26N2O4/c1-13(27-20(26)14-9-10-19(25)22-12-14)17(24)11-18-21(2,3)15-7-5-6-8-16(15)23(18)4/h5-8,11,13-14H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyQOORDKBFKYMFAT-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.32
Rot. Bonds4

About [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate

[3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate (PubChem CID 71887845) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name[3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate
PubChem CID71887845
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate
SMILESCC(OC(=O)C1CCC(=O)NC1)C(=O)C=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C21H26N2O4/c1-13(27-20(26)14-9-10-19(25)22-12-14)17(24)11-18-21(2,3)15-7-5-6-8-16(15)23(18)4/h5-8,11,13-14H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyQOORDKBFKYMFAT-UHFFFAOYSA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.32
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 [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate?
The IUPAC name of [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate (CID 71887845) is [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate.
What is the SMILES notation for [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate?
The canonical SMILES for [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate is CC(OC(=O)C1CCC(=O)NC1)C(=O)C=C1N(C)c2ccccc2C1(C)C.
What is the InChIKey of [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate?
The InChIKey is QOORDKBFKYMFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13(27-20(26)14-9-10-19(25)22-12-14)17(24)11-18-21(2,3)15-7-5-6-8-16(15)23(18)4/h5-8,11,13-14H,9-10,12H2,1-4H3,(H,22,25).
What are the key properties of [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate?
[3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl] 6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 71887845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).