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

C18H23BrN2O5 — CID 170324144

IUPACmethyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(OC)c21
InChIInChI=1S/C18H23BrN2O5/c1-18(2)12-8-11(19)9-13(25-3)16(12)21(17(18)24)10-14(22)20-7-5-6-15(23)26-4/h8-9H,5-7,10H2,1-4H3,(H,20,22)
InChIKeyFJYHITDILJPJGK-UHFFFAOYSA-N
MW427.30 g/mol
LogP2.15
Rot. Bonds7

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

methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (PubChem CID 170324144) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
PubChem CID170324144
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Namemethyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(OC)c21
InChIInChI=1S/C18H23BrN2O5/c1-18(2)12-8-11(19)9-13(25-3)16(12)21(17(18)24)10-14(22)20-7-5-6-15(23)26-4/h8-9H,5-7,10H2,1-4H3,(H,20,22)
InChIKeyFJYHITDILJPJGK-UHFFFAOYSA-N
XLogP2.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(5-bromo-7-methoxy-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

Related Compounds

5-bromo-7-methoxy-2,3-dihydro-1H-indol-2-one
CID 117209514
(3S)-5-bromo-3-(2,3-dihydro-1H-isoindol-5-ylamino)-7-methoxy-N-methyl-2-oxo-1H-indole-3-carboxamide
CID 177662792
(3R)-5-bromo-3-(2,3-dihydro-1H-isoindol-5-ylamino)-7-methoxy-2-oxo-1H-indole-3-carboxamide
CID 177664113
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
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
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-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoic acid
CID 170324284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate (CID 170324144) is methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(OC)c21.
What is the InChIKey of methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
The InChIKey is FJYHITDILJPJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5/c1-18(2)12-8-11(19)9-13(25-3)16(12)21(17(18)24)10-14(22)20-7-5-6-15(23)26-4/h8-9H,5-7,10H2,1-4H3,(H,20,22).
What are the key properties of methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate has a molecular weight of 427.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-bromo-7-methoxy-3,3-dimethyl-2-oxoindol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 170324144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).