5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one

C21H22BrNO3 — CID 3996719

IUPAC5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)C(O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrNO3/c1-3-11-23-18-10-9-16(22)12-17(18)21(26,20(23)25)13-19(24)15-7-5-14(4-2)6-8-15/h5-10,12,26H,3-4,11,13H2,1-2H3
InChIKeyHPFMYVYDTXHXLA-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.23
Rot. Bonds6

About 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one

5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one (PubChem CID 3996719) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
PubChem CID3996719
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)C(O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21
InChIInChI=1S/C21H22BrNO3/c1-3-11-23-18-10-9-16(22)12-17(18)21(26,20(23)25)13-19(24)15-7-5-14(4-2)6-8-15/h5-10,12,26H,3-4,11,13H2,1-2H3
InChIKeyHPFMYVYDTXHXLA-UHFFFAOYSA-N
XLogP4.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The IUPAC name of 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one (CID 3996719) is 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The canonical SMILES for 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one is CCCN1C(=O)C(O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The InChIKey is HPFMYVYDTXHXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-3-11-23-18-10-9-16(22)12-17(18)21(26,20(23)25)13-19(24)15-7-5-14(4-2)6-8-15/h5-10,12,26H,3-4,11,13H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one has a molecular weight of 416.32 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one is sourced from PubChem (CID 3996719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).