methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate

C18H23NO3S — CID 24577749

IUPACmethyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate
SMILESCOC(=O)CSC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C18H23NO3S/c1-12(23-11-17(21)22-5)15(20)10-16-18(2,3)13-8-6-7-9-14(13)19(16)4/h6-10,12H,11H2,1-5H3/b16-10+
InChIKeyDXQUDEXCPSGQFQ-MHWRWJLKSA-N
MW333.45 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate

methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate (PubChem CID 24577749) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate
PubChem CID24577749
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Namemethyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate
SMILESCOC(=O)CSC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C18H23NO3S/c1-12(23-11-17(21)22-5)15(20)10-16-18(2,3)13-8-6-7-9-14(13)19(16)4/h6-10,12H,11H2,1-5H3/b16-10+
InChIKeyDXQUDEXCPSGQFQ-MHWRWJLKSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate (CID 24577749) is methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate is COC(=O)CSC(C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate?
The InChIKey is DXQUDEXCPSGQFQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-12(23-11-17(21)22-5)15(20)10-16-18(2,3)13-8-6-7-9-14(13)19(16)4/h6-10,12H,11H2,1-5H3/b16-10+.
What are the key properties of methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate?
methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate has a molecular weight of 333.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylacetate is sourced from PubChem (CID 24577749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).