4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

C21H21NO8 — CID 140732391

IUPAC4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1ccc2ccccc21)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C21H21NO8/c1-27-18(23)7-9-20(25)29-14-16(30-21(26)10-8-19(24)28-2)13-22-12-11-15-5-3-4-6-17(15)22/h3-12,16H,13-14H2,1-2H3/b9-7+,10-8+
InChIKeyFYKYAGPPBVIXJD-FIFLTTCUSA-N
MW415.40 g/mol
LogP1.55
Rot. Bonds9

About 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 140732391) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID140732391
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cn1ccc2ccccc21)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C21H21NO8/c1-27-18(23)7-9-20(25)29-14-16(30-21(26)10-8-19(24)28-2)13-22-12-11-15-5-3-4-6-17(15)22/h3-12,16H,13-14H2,1-2H3/b9-7+,10-8+
InChIKeyFYKYAGPPBVIXJD-FIFLTTCUSA-N
XLogP1.55
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate 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

4-O-[3-(4-amino-2-oxopyrimidin-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732339
4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732380
3-indol-1-yl-2-methylpropanamide
CID 63811423
4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732342
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
methyl 2-ethyl-4-indol-1-ylbut-2-enoate
CID 77101166
4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-(3-oxopiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436253
1-indol-1-ylpropan-2-amine
CID 20806570
(2S,3S)-1,4-di(indol-1-yl)butane-2,3-diol
CID 131853579
sodium 3-indol-1-yl-2-(indol-1-ylmethyl)propanoate
CID 100988913
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (CID 140732391) is 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(Cn1ccc2ccccc21)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is FYKYAGPPBVIXJD-FIFLTTCUSA-N. The full InChI is InChI=1S/C21H21NO8/c1-27-18(23)7-9-20(25)29-14-16(30-21(26)10-8-19(24)28-2)13-22-12-11-15-5-3-4-6-17(15)22/h3-12,16H,13-14H2,1-2H3/b9-7+,10-8+.
What are the key properties of 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 415.40 g/mol, XLogP of 1.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-indol-1-yl-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 140732391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).