1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one

C24H20BrNO4 — CID 15991284

IUPAC1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C24H20BrNO4/c1-30-19-10-7-17(8-11-19)22(27)14-24(29)20-13-18(25)9-12-21(20)26(23(24)28)15-16-5-3-2-4-6-16/h2-13,29H,14-15H2,1H3
InChIKeyOKQDAEMTMQPCMU-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.47
Rot. Bonds6

About 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one

1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one (PubChem CID 15991284) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
PubChem CID15991284
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C24H20BrNO4/c1-30-19-10-7-17(8-11-19)22(27)14-24(29)20-13-18(25)9-12-21(20)26(23(24)28)15-16-5-3-2-4-6-16/h2-13,29H,14-15H2,1H3
InChIKeyOKQDAEMTMQPCMU-UHFFFAOYSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one (CID 15991284) is 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is OKQDAEMTMQPCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO4/c1-30-19-10-7-17(8-11-19)22(27)14-24(29)20-13-18(25)9-12-21(20)26(23(24)28)15-16-5-3-2-4-6-16/h2-13,29H,14-15H2,1H3.
What are the key properties of 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 466.33 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 15991284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).