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

C23H25NO3 — CID 3977055

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c(C)c1
InChIInChI=1S/C23H25NO3/c1-15-10-11-18(16(2)12-15)22(26)27-14-17(25)13-21-23(3,4)19-8-6-7-9-20(19)24(21)5/h6-13H,14H2,1-5H3
InChIKeyZOBRGCKASDNADJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.34
Rot. Bonds4

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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate (PubChem CID 3977055) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
PubChem CID3977055
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c(C)c1
InChIInChI=1S/C23H25NO3/c1-15-10-11-18(16(2)12-15)22(26)27-14-17(25)13-21-23(3,4)19-8-6-7-9-20(19)24(21)5/h6-13H,14H2,1-5H3
InChIKeyZOBRGCKASDNADJ-UHFFFAOYSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate (CID 3977055) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c(C)c1.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate?
The InChIKey is ZOBRGCKASDNADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15-10-11-18(16(2)12-15)22(26)27-14-17(25)13-21-23(3,4)19-8-6-7-9-20(19)24(21)5/h6-13H,14H2,1-5H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate has a molecular weight of 363.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 3977055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).