[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate

C21H21NO4 — CID 2418407

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-21(2)17-6-4-5-7-18(17)22(3)19(21)12-16(24)13-26-20(25)14-8-10-15(23)11-9-14/h4-12,23H,13H2,1-3H3/b19-12-
InChIKeyQFXPMNWELUNACY-UNOMPAQXSA-N
MW351.40 g/mol
LogP3.43
Rot. Bonds4

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate (PubChem CID 2418407) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate
PubChem CID2418407
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-21(2)17-6-4-5-7-18(17)22(3)19(21)12-16(24)13-26-20(25)14-8-10-15(23)11-9-14/h4-12,23H,13H2,1-3H3/b19-12-
InChIKeyQFXPMNWELUNACY-UNOMPAQXSA-N
XLogP3.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.43
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 [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate (CID 2418407) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate is CN1/C(=C\C(=O)COC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate?
The InChIKey is QFXPMNWELUNACY-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2)17-6-4-5-7-18(17)22(3)19(21)12-16(24)13-26-20(25)14-8-10-15(23)11-9-14/h4-12,23H,13H2,1-3H3/b19-12-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate has a molecular weight of 351.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-hydroxybenzoate is sourced from PubChem (CID 2418407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).