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

C17H21BrN2O4 — CID 170324171

IUPACmethyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C17H21BrN2O4/c1-17(2)12-9-11(18)6-7-13(12)20(16(17)23)10-14(21)19-8-4-5-15(22)24-3/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,21)
InChIKeyRWYRTPJMGRZWSQ-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.14
Rot. Bonds6

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

methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (PubChem CID 170324171) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
PubChem CID170324171
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Namemethyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C17H21BrN2O4/c1-17(2)12-9-11(18)6-7-13(12)20(16(17)23)10-14(21)19-8-4-5-15(22)24-3/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,21)
InChIKeyRWYRTPJMGRZWSQ-UHFFFAOYSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (CID 170324171) is methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)ccc21.
What is the InChIKey of methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The InChIKey is RWYRTPJMGRZWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-17(2)12-9-11(18)6-7-13(12)20(16(17)23)10-14(21)19-8-4-5-15(22)24-3/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,21).
What are the key properties of methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate has a molecular weight of 397.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 170324171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).