methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate

C17H21BrN2O5 — CID 170324055

IUPACmethyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)c(O)cc21
InChIInChI=1S/C17H21BrN2O5/c1-17(2)10-7-11(18)13(21)8-12(10)20(16(17)24)9-14(22)19-6-4-5-15(23)25-3/h7-8,21H,4-6,9H2,1-3H3,(H,19,22)
InChIKeyMEPBIYQDIJHCPB-UHFFFAOYSA-N
MW413.27 g/mol
LogP1.85
Rot. Bonds6

About methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate

methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (PubChem CID 170324055) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
PubChem CID170324055
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Namemethyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)c(O)cc21
InChIInChI=1S/C17H21BrN2O5/c1-17(2)10-7-11(18)13(21)8-12(10)20(16(17)24)9-14(22)19-6-4-5-15(23)25-3/h7-8,21H,4-6,9H2,1-3H3,(H,19,22)
InChIKeyMEPBIYQDIJHCPB-UHFFFAOYSA-N
XLogP1.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (CID 170324055) is methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)c(O)cc21.
What is the InChIKey of methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The InChIKey is MEPBIYQDIJHCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-17(2)10-7-11(18)13(21)8-12(10)20(16(17)24)9-14(22)19-6-4-5-15(23)25-3/h7-8,21H,4-6,9H2,1-3H3,(H,19,22).
What are the key properties of methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate has a molecular weight of 413.27 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 170324055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).