ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate

C19H19N3O2S — CID 91155266

IUPACethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3[nH]c(CC(C)C)c(C#N)c3c2)s1
InChIInChI=1S/C19H19N3O2S/c1-4-24-19(23)17-10-21-18(25-17)12-5-6-15-13(8-12)14(9-20)16(22-15)7-11(2)3/h5-6,8,10-11,22H,4,7H2,1-3H3
InChIKeyXLRQOWQVMGLSAU-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.54
Rot. Bonds5

About ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate (PubChem CID 91155266) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
PubChem CID91155266
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Nameethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc3[nH]c(CC(C)C)c(C#N)c3c2)s1
InChIInChI=1S/C19H19N3O2S/c1-4-24-19(23)17-10-21-18(25-17)12-5-6-15-13(8-12)14(9-20)16(22-15)7-11(2)3/h5-6,8,10-11,22H,4,7H2,1-3H3
InChIKeyXLRQOWQVMGLSAU-UHFFFAOYSA-N
XLogP4.54
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate (CID 91155266) is ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc3[nH]c(CC(C)C)c(C#N)c3c2)s1.
What is the InChIKey of ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is XLRQOWQVMGLSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-4-24-19(23)17-10-21-18(25-17)12-5-6-15-13(8-12)14(9-20)16(22-15)7-11(2)3/h5-6,8,10-11,22H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 353.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-2-(2-methylpropyl)-1H-indol-5-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91155266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).