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

C21H21NO5 — CID 2496862

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(O)c(O)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-21(2)15-6-4-5-7-16(15)22(3)19(21)11-14(23)12-27-20(26)13-8-9-17(24)18(25)10-13/h4-11,24-25H,12H2,1-3H3/b19-11-
InChIKeySRLZXRPAHTYVOU-ODLFYWEKSA-N
MW367.40 g/mol
LogP3.14
Rot. Bonds4

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

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate (PubChem CID 2496862) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate
PubChem CID2496862
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc(O)c(O)c2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-21(2)15-6-4-5-7-16(15)22(3)19(21)11-14(23)12-27-20(26)13-8-9-17(24)18(25)10-13/h4-11,24-25H,12H2,1-3H3/b19-11-
InChIKeySRLZXRPAHTYVOU-ODLFYWEKSA-N
XLogP3.14
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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] 3,4-dihydroxybenzoate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate (CID 2496862) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate is CN1/C(=C\C(=O)COC(=O)c2ccc(O)c(O)c2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate?
The InChIKey is SRLZXRPAHTYVOU-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2)15-6-4-5-7-16(15)22(3)19(21)11-14(23)12-27-20(26)13-8-9-17(24)18(25)10-13/h4-11,24-25H,12H2,1-3H3/b19-11-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate has a molecular weight of 367.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,4-dihydroxybenzoate is sourced from PubChem (CID 2496862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).