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

C18H18BrNO3 — CID 43912424

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCOc1cc(Br)c(CC2C(=O)N(C)c3ccccc32)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-20-15-7-5-4-6-12(15)13(18(20)21)8-11-9-16(22-2)17(23-3)10-14(11)19/h4-7,9-10,13H,8H2,1-3H3
InChIKeyJSJNHRNYRDXMCM-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.77
Rot. Bonds4

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

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 43912424) 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]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID43912424
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCOc1cc(Br)c(CC2C(=O)N(C)c3ccccc32)cc1OC
InChIInChI=1S/C18H18BrNO3/c1-20-15-7-5-4-6-12(15)13(18(20)21)8-11-9-16(22-2)17(23-3)10-14(11)19/h4-7,9-10,13H,8H2,1-3H3
InChIKeyJSJNHRNYRDXMCM-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 98160352
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 53044238
(3R)-3-ethyl-1-methyl-3H-indol-2-one
CID 51382688
(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 51539659
5-bromo-1-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912542
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367525
(5R)-5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126149833
5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43912532
3-(2-aminoethyl)-1-methyl-3H-indol-2-one
CID 3486621
(3R)-3-(2-hydroxyethyl)-1-methyl-3H-indol-2-one
CID 26342865
2-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]ethylazanium
CID 6954862

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one (CID 43912424) is 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one is COc1cc(Br)c(CC2C(=O)N(C)c3ccccc32)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is JSJNHRNYRDXMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-20-15-7-5-4-6-12(15)13(18(20)21)8-11-9-16(22-2)17(23-3)10-14(11)19/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 376.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 43912424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).