4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid

C17H21BrN2O5 — CID 170376114

IUPAC4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21
InChIInChI=1S/C17H21BrN2O5/c1-17(2)11-7-10(18)8-12(21)15(11)20(16(17)25)9-13(22)19(3)6-4-5-14(23)24/h7-8,21H,4-6,9H2,1-3H3,(H,23,24)
InChIKeyGTOCKPYPOYYAAQ-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.10
Rot. Bonds6

About 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid

4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid (PubChem CID 170376114) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid
PubChem CID170376114
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21
InChIInChI=1S/C17H21BrN2O5/c1-17(2)11-7-10(18)8-12(21)15(11)20(16(17)25)9-13(22)19(3)6-4-5-14(23)24/h7-8,21H,4-6,9H2,1-3H3,(H,23,24)
InChIKeyGTOCKPYPOYYAAQ-UHFFFAOYSA-N
XLogP2.10
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid (CID 170376114) is 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21.
What is the InChIKey of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid?
The InChIKey is GTOCKPYPOYYAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-17(2)11-7-10(18)8-12(21)15(11)20(16(17)25)9-13(22)19(3)6-4-5-14(23)24/h7-8,21H,4-6,9H2,1-3H3,(H,23,24).
What are the key properties of 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid?
4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid has a molecular weight of 413.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 170376114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).