methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate

C17H21BrN2O5 — CID 170324053

IUPACmethyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=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)24)9-13(22)19-6-4-5-14(23)25-3/h7-8,21H,4-6,9H2,1-3H3,(H,19,22)
InChIKeyVMKCMPYWSLSMKM-UHFFFAOYSA-N
MW413.27 g/mol
LogP1.85
Rot. Bonds6

About methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate

methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (PubChem CID 170324053) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
PubChem CID170324053
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Namemethyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=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)24)9-13(22)19-6-4-5-14(23)25-3/h7-8,21H,4-6,9H2,1-3H3,(H,19,22)
InChIKeyVMKCMPYWSLSMKM-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'}

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Related Compounds

4-[[2-(5-Bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324042
Methyl 4-[[2-(5-bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
CID 170324055
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
Methyl 2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
CID 170324204
4-[[2-(5-Bromo-6-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324214
Methyl 4-[[2-(7-hydroxy-5-iodo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
CID 170324255
4-[[2-(7-Hydroxy-5-iodo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324272
4-[[2-(5-Bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324284
4-[[2-(5-Bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]-methylamino]butanoic acid
CID 170376114
4-[[2-(5-Bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 170376117

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (CID 170324053) is methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21.
What is the InChIKey of methyl 4-[[2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The InChIKey is VMKCMPYWSLSMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-17(2)11-7-10(18)8-12(21)15(11)20(16(17)24)9-13(22)19-6-4-5-14(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-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(5-bromo-7-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-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 170324053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).