ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate

C14H13BrFNO4 — CID 134853325

IUPACethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\Br)C1(O)C(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C14H13BrFNO4/c1-3-21-12(18)10(7-15)14(20)9-6-8(16)4-5-11(9)17(2)13(14)19/h4-7,20H,3H2,1-2H3/b10-7+
InChIKeyCJSRJIQLPAJZGS-JXMROGBWSA-N
MW358.16 g/mol
LogP1.83
Rot. Bonds3

About ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate

ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate (PubChem CID 134853325) has the molecular formula C14H13BrFNO4 and a molecular weight of 358.16 g/mol. Its IUPAC name is ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
PubChem CID134853325
Molecular FormulaC14H13BrFNO4
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Nameethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\Br)C1(O)C(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C14H13BrFNO4/c1-3-21-12(18)10(7-15)14(20)9-6-8(16)4-5-11(9)17(2)13(14)19/h4-7,20H,3H2,1-2H3/b10-7+
InChIKeyCJSRJIQLPAJZGS-JXMROGBWSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate 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

1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-
CID 10488522
Methyl 2,3-dihydro-3-hydroxy-2-oxo-1H-indole-3-acetate
CID 14033762
3-(6,6-Dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propylindol-2-one
CID 2880249
3-(6,6-Dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-methylindol-2-one
CID 2871812
(1-Benzyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 3148952
3-Hydroxy-2-oxindole-3-acetate
CID 25202316
3-(6,6-Dimethyl-4-oxooxan-3-yl)-1-ethyl-3-hydroxyindol-2-one
CID 2880236
2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetic acid
CID 92449351
3-hydroxy-3-(2-hydroxypropyl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 20103889
1-Benzyl-3-(ethoxycarbonylmethyl)-3-hydroxyindolin-2-one
CID 264548
Tert-butyl 5-fluoro-3-(3-methoxy-3-oxoprop-1-en-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindole-1-carboxylate
CID 49793578
Methyl 2-[5-fluoro-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxoindol-3-yl]prop-2-enoate
CID 57407612

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate (CID 134853325) is ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate is CCOC(=O)/C(=C\Br)C1(O)C(=O)N(C)c2ccc(F)cc21.
What is the InChIKey of ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
The InChIKey is CJSRJIQLPAJZGS-JXMROGBWSA-N. The full InChI is InChI=1S/C14H13BrFNO4/c1-3-21-12(18)10(7-15)14(20)9-6-8(16)4-5-11(9)17(2)13(14)19/h4-7,20H,3H2,1-2H3/b10-7+.
What are the key properties of ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate?
ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate has a molecular weight of 358.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate is sourced from PubChem (CID 134853325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).