5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one

C18H18BrNO3 — CID 43912764

IUPAC5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCCOc1ccc(CC2C(=O)Nc3ccc(Br)cc32)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-3-23-16-7-4-11(9-17(16)22-2)8-14-13-10-12(19)5-6-15(13)20-18(14)21/h4-7,9-10,14H,3,8H2,1-2H3,(H,20,21)
InChIKeyWJMPZVXXMBVIET-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.13
Rot. Bonds5

About 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one

5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one (PubChem CID 43912764) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
PubChem CID43912764
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCCOc1ccc(CC2C(=O)Nc3ccc(Br)cc32)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-3-23-16-7-4-11(9-17(16)22-2)8-14-13-10-12(19)5-6-15(13)20-18(14)21/h4-7,9-10,14H,3,8H2,1-2H3,(H,20,21)
InChIKeyWJMPZVXXMBVIET-UHFFFAOYSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one (CID 43912764) is 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one is CCOc1ccc(CC2C(=O)Nc3ccc(Br)cc32)cc1OC.
What is the InChIKey of 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is WJMPZVXXMBVIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-3-23-16-7-4-11(9-17(16)22-2)8-14-13-10-12(19)5-6-15(13)20-18(14)21/h4-7,9-10,14H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 376.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 43912764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).