5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C22H24BrNO3 — CID 5243659

IUPAC5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)C(O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21
InChIInChI=1S/C22H24BrNO3/c1-3-5-12-24-19-11-10-17(23)13-18(19)22(27,21(24)26)14-20(25)16-8-6-15(4-2)7-9-16/h6-11,13,27H,3-5,12,14H2,1-2H3
InChIKeyVKQFGKYSIMXMCK-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.62
Rot. Bonds7

About 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 5243659) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID5243659
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)C(O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21
InChIInChI=1S/C22H24BrNO3/c1-3-5-12-24-19-11-10-17(23)13-18(19)22(27,21(24)26)14-20(25)16-8-6-15(4-2)7-9-16/h6-11,13,27H,3-5,12,14H2,1-2H3
InChIKeyVKQFGKYSIMXMCK-UHFFFAOYSA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 5243659) is 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is CCCCN1C(=O)C(O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is VKQFGKYSIMXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-3-5-12-24-19-11-10-17(23)13-18(19)22(27,21(24)26)14-20(25)16-8-6-15(4-2)7-9-16/h6-11,13,27H,3-5,12,14H2,1-2H3.
What are the key properties of 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 430.34 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 5243659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).