methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C26H30N2O11S — CID 139497391

IUPACmethyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOCC(=O)OCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C26H30N2O11S/c1-33-7-8-35-9-10-36-11-12-37-14-22(29)38-15-23(30)39-17-28-13-19(18-5-3-4-6-21(18)28)24(31)25-27-20(16-40-25)26(32)34-2/h3-6,13,16H,7-12,14-15,17H2,1-2H3
InChIKeyIKTHMIMVADETDN-UHFFFAOYSA-N
MW578.60 g/mol
LogP1.86
Rot. Bonds18

About methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497391) has the molecular formula C26H30N2O11S and a molecular weight of 578.60 g/mol. Its IUPAC name is methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497391
Molecular FormulaC26H30N2O11S
Molecular Weight578.60 g/mol
Exact Mass578.16
IUPAC Namemethyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOCC(=O)OCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C26H30N2O11S/c1-33-7-8-35-9-10-36-11-12-37-14-22(29)38-15-23(30)39-17-28-13-19(18-5-3-4-6-21(18)28)24(31)25-27-20(16-40-25)26(32)34-2/h3-6,13,16H,7-12,14-15,17H2,1-2H3
InChIKeyIKTHMIMVADETDN-UHFFFAOYSA-N
XLogP1.86
TPSA150.71 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
ethyl [3-(2-thienylcarbonyl)-1H-indol-1-yl]acetate
CID 963211
[3-(Thiophene-2-carbonyl)-indol-1-yl]-acetic acid methyl ester
CID 651909
(1-Prop-2-enylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168268999
(1-Methylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168283088
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394
Methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497284
Methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497285
Methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497286
Methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497288
Methyl 2-[1-(ethoxycarbonyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139570294
Methyl 2-[6-fluoro-1-[[3-[[methoxy(methyl)amino]methoxy]-3-methylbutanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139570295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497391) is methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COCCOCCOCCOCC(=O)OCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IKTHMIMVADETDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O11S/c1-33-7-8-35-9-10-36-11-12-37-14-22(29)38-15-23(30)39-17-28-13-19(18-5-3-4-6-21(18)28)24(31)25-27-20(16-40-25)26(32)34-2/h3-6,13,16H,7-12,14-15,17H2,1-2H3.
What are the key properties of methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 578.60 g/mol, XLogP of 1.86, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxyacetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).