3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate

C21H24FNO3S — CID 167219344

IUPAC3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate
SMILESCC(C)CCOC(=O)CCC(=O)c1cc(C2CNc3c(F)cccc32)cs1
InChIInChI=1S/C21H24FNO3S/c1-13(2)8-9-26-20(25)7-6-18(24)19-10-14(12-27-19)16-11-23-21-15(16)4-3-5-17(21)22/h3-5,10,12-13,16,23H,6-9,11H2,1-2H3
InChIKeyDGYPXTQMBQMTIH-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.00
Rot. Bonds8

About 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate

3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate (PubChem CID 167219344) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate
PubChem CID167219344
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate
SMILESCC(C)CCOC(=O)CCC(=O)c1cc(C2CNc3c(F)cccc32)cs1
InChIInChI=1S/C21H24FNO3S/c1-13(2)8-9-26-20(25)7-6-18(24)19-10-14(12-27-19)16-11-23-21-15(16)4-3-5-17(21)22/h3-5,10,12-13,16,23H,6-9,11H2,1-2H3
InChIKeyDGYPXTQMBQMTIH-UHFFFAOYSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate?
The IUPAC name of 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate (CID 167219344) is 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate is CC(C)CCOC(=O)CCC(=O)c1cc(C2CNc3c(F)cccc32)cs1.
What is the InChIKey of 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate?
The InChIKey is DGYPXTQMBQMTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-13(2)8-9-26-20(25)7-6-18(24)19-10-14(12-27-19)16-11-23-21-15(16)4-3-5-17(21)22/h3-5,10,12-13,16,23H,6-9,11H2,1-2H3.
What are the key properties of 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate?
3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate has a molecular weight of 389.49 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[4-(7-fluoro-2,3-dihydro-1H-indol-3-yl)thiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167219344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).