methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C18H16N2O6S — CID 147575662

IUPACmethyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C18H16N2O6S/c1-24-7-8-26-18(23)20-9-12(11-5-3-4-6-14(11)20)15(21)16-19-13(10-27-16)17(22)25-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyFVKOPKFDAALNPQ-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 147575662) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID147575662
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Namemethyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21
InChIInChI=1S/C18H16N2O6S/c1-24-7-8-26-18(23)20-9-12(11-5-3-4-6-14(11)20)15(21)16-19-13(10-27-16)17(22)25-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyFVKOPKFDAALNPQ-UHFFFAOYSA-N
XLogP2.75
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
N-(2-methoxyethyl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]acetamide
CID 2201317
Indolokine A5
CID 23651846
[3-(Thiophene-2-carbonyl)-indol-1-yl]-acetic acid methyl ester
CID 651909
Indolokine A3
CID 156515665
(1-Prop-2-enylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168268999
1-[3-(1,3-Thiazole-2-carbonyl)indol-1-yl]ethanone
CID 168279024
Phenyl-[3-(1,3-thiazole-2-carbonyl)indol-1-yl]methanone
CID 168282165
(1-Methylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168283088
(1-Benzylindol-3-yl)-(1,3-thiazol-2-yl)methanone
CID 168295332
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 147575662) is methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COCCOC(=O)n1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.
What is the InChIKey of methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FVKOPKFDAALNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-24-7-8-26-18(23)20-9-12(11-5-3-4-6-14(11)20)15(21)16-19-13(10-27-16)17(22)25-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methoxyethoxycarbonyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 147575662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).