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

C18H18BrNO3 — CID 43912483

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
SMILESCOc1cc(Br)c(CC2C(=O)Nc3ccc(C)cc32)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-10-4-5-15-12(6-10)13(18(21)20-15)7-11-8-16(22-2)17(23-3)9-14(11)19/h4-6,8-9,13H,7H2,1-3H3,(H,20,21)
InChIKeyRUQKHWULEQGSKV-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.05
Rot. Bonds4

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

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one (PubChem CID 43912483) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
PubChem CID43912483
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
SMILESCOc1cc(Br)c(CC2C(=O)Nc3ccc(C)cc32)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-10-4-5-15-12(6-10)13(18(21)20-15)7-11-8-16(22-2)17(23-3)9-14(11)19/h4-6,8-9,13H,7H2,1-3H3,(H,20,21)
InChIKeyRUQKHWULEQGSKV-UHFFFAOYSA-N
XLogP4.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367527
(3R)-5-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367950
(3R)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367542
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367525
(3S)-3-[(2,5-dimethylphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367241
3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912315
(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 95059746
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912764
(3R)-3-[(4-ethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 51539527
(3R)-3-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367502
(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 95059739
7-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912363

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one (CID 43912483) is 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one is COc1cc(Br)c(CC2C(=O)Nc3ccc(C)cc32)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The InChIKey is RUQKHWULEQGSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-10-4-5-15-12(6-10)13(18(21)20-15)7-11-8-16(22-2)17(23-3)9-14(11)19/h4-6,8-9,13H,7H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one has a molecular weight of 376.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 43912483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).