4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid

C22H18BrNO2S — CID 151123805

IUPAC4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)c1cn(-c2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C22H18BrNO2S/c23-20-11-12-21(27-20)24-14-18(17-8-4-5-9-19(17)24)16(10-13-22(25)26)15-6-2-1-3-7-15/h1-9,11-12,14,16H,10,13H2,(H,25,26)
InChIKeyMSTHUPGMDIQIBU-UHFFFAOYSA-N
MW440.36 g/mol
LogP6.45
Rot. Bonds6

About 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid

4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid (PubChem CID 151123805) has the molecular formula C22H18BrNO2S and a molecular weight of 440.36 g/mol. Its IUPAC name is 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid
PubChem CID151123805
Molecular FormulaC22H18BrNO2S
Molecular Weight440.36 g/mol
Exact Mass439.02
IUPAC Name4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)c1cn(-c2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C22H18BrNO2S/c23-20-11-12-21(27-20)24-14-18(17-8-4-5-9-19(17)24)16(10-13-22(25)26)15-6-2-1-3-7-15/h1-9,11-12,14,16H,10,13H2,(H,25,26)
InChIKeyMSTHUPGMDIQIBU-UHFFFAOYSA-N
XLogP6.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid?
The IUPAC name of 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid (CID 151123805) is 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid?
The canonical SMILES for 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid is O=C(O)CCC(c1ccccc1)c1cn(-c2ccc(Br)s2)c2ccccc12.
What is the InChIKey of 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid?
The InChIKey is MSTHUPGMDIQIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO2S/c23-20-11-12-21(27-20)24-14-18(17-8-4-5-9-19(17)24)16(10-13-22(25)26)15-6-2-1-3-7-15/h1-9,11-12,14,16H,10,13H2,(H,25,26).
What are the key properties of 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid?
4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid has a molecular weight of 440.36 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromothiophen-2-yl)indol-3-yl]-4-phenylbutanoic acid is sourced from PubChem (CID 151123805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).