methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate

C14H16BrNO4 — CID 170324204

IUPACmethyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(OC)c21
InChIInChI=1S/C14H16BrNO4/c1-14(2)9-5-8(15)6-10(19-3)12(9)16(13(14)18)7-11(17)20-4/h5-6H,7H2,1-4H3
InChIKeyYXKAAXMGHBWDBI-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate

methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate (PubChem CID 170324204) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
PubChem CID170324204
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namemethyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(OC)c21
InChIInChI=1S/C14H16BrNO4/c1-14(2)9-5-8(15)6-10(19-3)12(9)16(13(14)18)7-11(17)20-4/h5-6H,7H2,1-4H3
InChIKeyYXKAAXMGHBWDBI-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-7-methoxy-2,3-dihydro-1H-indol-2-one
CID 117209514
5-bromo-4',4'-difluoro-7-methoxyspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 177932401
5'-Bromo-4,4-difluoro-7'-methoxy-1'-methylspiro[cyclohexane-1,3'-indole]-2'-one
CID 177932511
5-bromo-7-(1-methylpiperidin-4-yl)oxyspiro[1H-indole-3,1'-cyclobutane]-2-one
CID 124139324
5'-Bromo-1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one
CID 135123566
5'-Bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
CID 135123616
5'-Bromo-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one;ethane
CID 142375700
4-[[2-(5-Bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324042
Methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
CID 170324053
Methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
CID 170324067
Methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
CID 170324144
2-(5-Bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid
CID 170324201

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate (CID 170324204) is methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate is COC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(OC)c21.
What is the InChIKey of methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The InChIKey is YXKAAXMGHBWDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-14(2)9-5-8(15)6-10(19-3)12(9)16(13(14)18)7-11(17)20-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate has a molecular weight of 342.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate is sourced from PubChem (CID 170324204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).