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

C16H14BrNO2 — CID 2996653

IUPAC5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCOc1ccc(CC2C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H14BrNO2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-7,9,14H,8H2,1H3,(H,18,19)
InChIKeyIHAJKNUENNXWBV-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.74
Rot. Bonds3

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

5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one (PubChem CID 2996653) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
PubChem CID2996653
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
SMILESCOc1ccc(CC2C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H14BrNO2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-7,9,14H,8H2,1H3,(H,18,19)
InChIKeyIHAJKNUENNXWBV-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one (CID 2996653) is 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one is COc1ccc(CC2C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
The InChIKey is IHAJKNUENNXWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-20-12-5-2-10(3-6-12)8-14-13-9-11(17)4-7-15(13)18-16(14)19/h2-7,9,14H,8H2,1H3,(H,18,19).
What are the key properties of 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one?
5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one has a molecular weight of 332.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 2996653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).