3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate

C25H22FNO7 — CID 177491330

IUPAC3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)C(/C(=C/C(=O)OC)C(=O)OC)=C1/C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C25H22FNO7/c1-4-34-25(31)22(18(24(30)33-3)13-20(28)32-2)21-17-12-16(26)10-11-19(17)27(23(21)29)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b18-13-,22-21+
InChIKeyBXNYCERETQGWBU-VJGKAAADSA-N
MW467.45 g/mol
LogP2.96
Rot. Bonds7

About 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate

3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate (PubChem CID 177491330) has the molecular formula C25H22FNO7 and a molecular weight of 467.45 g/mol. Its IUPAC name is 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
PubChem CID177491330
Molecular FormulaC25H22FNO7
Molecular Weight467.45 g/mol
Exact Mass467.14
IUPAC Name3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)C(/C(=C/C(=O)OC)C(=O)OC)=C1/C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C25H22FNO7/c1-4-34-25(31)22(18(24(30)33-3)13-20(28)32-2)21-17-12-16(26)10-11-19(17)27(23(21)29)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b18-13-,22-21+
InChIKeyBXNYCERETQGWBU-VJGKAAADSA-N
XLogP2.96
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate 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

(3E)-1-benzyl-3-[chloro(phenyl)methylidene]-5-fluoroindol-2-one
CID 177422444
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinolin-1-yl]methyl]-N-hydroxybenzamide
CID 162479710
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
ethyl 2-[3-benzyl-5-(3-fluorophenyl)triazol-4-yl]-2-oxoacetate
CID 102502260
(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 55234980
diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
CID 101383040
ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate
CID 139234923
ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117342
dimethyl (E)-2-[(2'R,3R,4'S)-1-benzyl-5-fluoro-4'-(4-methoxybenzoyl)-2'-methoxycarbonyl-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]but-2-enedioate
CID 139192049

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate (CID 177491330) is 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate is CCOC(=O)C(/C(=C/C(=O)OC)C(=O)OC)=C1/C(=O)N(Cc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is BXNYCERETQGWBU-VJGKAAADSA-N. The full InChI is InChI=1S/C25H22FNO7/c1-4-34-25(31)22(18(24(30)33-3)13-20(28)32-2)21-17-12-16(26)10-11-19(17)27(23(21)29)14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b18-13-,22-21+.
What are the key properties of 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 467.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O,2-O-dimethyl (Z,3E)-3-(1-benzyl-5-fluoro-2-oxoindol-3-ylidene)prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 177491330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).