methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate

C17H17N3O3S — CID 86802684

IUPACmethyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(-c3csc(CCNC(C)=O)n3)c2c1
InChIInChI=1S/C17H17N3O3S/c1-10(21)18-6-5-16-20-15(9-24-16)13-8-19-14-4-3-11(7-12(13)14)17(22)23-2/h3-4,7-9,19H,5-6H2,1-2H3,(H,18,21)
InChIKeyZVEPWASLYNCORV-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.76
Rot. Bonds5

About methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate

methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate (PubChem CID 86802684) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate
PubChem CID86802684
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(-c3csc(CCNC(C)=O)n3)c2c1
InChIInChI=1S/C17H17N3O3S/c1-10(21)18-6-5-16-20-15(9-24-16)13-8-19-14-4-3-11(7-12(13)14)17(22)23-2/h3-4,7-9,19H,5-6H2,1-2H3,(H,18,21)
InChIKeyZVEPWASLYNCORV-UHFFFAOYSA-N
XLogP2.76
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate (CID 86802684) is methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(-c3csc(CCNC(C)=O)n3)c2c1.
What is the InChIKey of methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate?
The InChIKey is ZVEPWASLYNCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10(21)18-6-5-16-20-15(9-24-16)13-8-19-14-4-3-11(7-12(13)14)17(22)23-2/h3-4,7-9,19H,5-6H2,1-2H3,(H,18,21).
What are the key properties of methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate?
methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-acetamidoethyl)-1,3-thiazol-4-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 86802684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).