1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one

C21H16BrNO3S — CID 2927656

IUPAC1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C21H16BrNO3S/c22-19-11-10-18(27-19)17(24)12-21(26)15-8-4-5-9-16(15)23(20(21)25)13-14-6-2-1-3-7-14/h1-11,26H,12-13H2
InChIKeyTXVWWQSIYGTOSO-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.52
Rot. Bonds5

About 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one

1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 2927656) has the molecular formula C21H16BrNO3S and a molecular weight of 442.33 g/mol. Its IUPAC name is 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID2927656
Molecular FormulaC21H16BrNO3S
Molecular Weight442.33 g/mol
Exact Mass441.00
IUPAC Name1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Br)s1
InChIInChI=1S/C21H16BrNO3S/c22-19-11-10-18(27-19)17(24)12-21(26)15-8-4-5-9-16(15)23(20(21)25)13-14-6-2-1-3-7-14/h1-11,26H,12-13H2
InChIKeyTXVWWQSIYGTOSO-UHFFFAOYSA-N
XLogP4.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 2927656) is 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one is O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Br)s1.
What is the InChIKey of 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is TXVWWQSIYGTOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO3S/c22-19-11-10-18(27-19)17(24)12-21(26)15-8-4-5-9-16(15)23(20(21)25)13-14-6-2-1-3-7-14/h1-11,26H,12-13H2.
What are the key properties of 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 442.33 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 2927656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).