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

C27H31NO5 — CID 3345399

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C27H31NO5/c1-5-16-32-21-12-10-19(11-13-21)24(30)14-15-26(31)33-18-20(29)17-25-27(2,3)22-8-6-7-9-23(22)28(25)4/h6-13,17H,5,14-16,18H2,1-4H3
InChIKeyHLKHTWOXIGEAPN-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.86
Rot. Bonds10

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

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 3345399) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate
PubChem CID3345399
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C27H31NO5/c1-5-16-32-21-12-10-19(11-13-21)24(30)14-15-26(31)33-18-20(29)17-25-27(2,3)22-8-6-7-9-23(22)28(25)4/h6-13,17H,5,14-16,18H2,1-4H3
InChIKeyHLKHTWOXIGEAPN-UHFFFAOYSA-N
XLogP4.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(trifluoromethoxy)benzoate
CID 5007845
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3948455
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 2402652
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,6-dichlorophenyl)sulfanylacetate
CID 39906022
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-thiophen-2-ylacetate
CID 2352811
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404753
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,4-dichlorophenoxy)acetate
CID 3377126

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate (CID 3345399) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(C(=O)CCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The InChIKey is HLKHTWOXIGEAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-5-16-32-21-12-10-19(11-13-21)24(30)14-15-26(31)33-18-20(29)17-25-27(2,3)22-8-6-7-9-23(22)28(25)4/h6-13,17H,5,14-16,18H2,1-4H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 449.55 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 3345399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).