ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

C21H20N4O2S — CID 70221915

IUPACethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(N)c3[nH]c(-c4cccc(C)n4)cc3c2)nc1C
InChIInChI=1S/C21H20N4O2S/c1-4-27-21(26)19-12(3)24-20(28-19)14-8-13-10-17(25-18(13)15(22)9-14)16-7-5-6-11(2)23-16/h5-10,25H,4,22H2,1-3H3
InChIKeyZKOFTXFXZOLHDB-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.73
Rot. Bonds4

About ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 70221915) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID70221915
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Nameethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cc(N)c3[nH]c(-c4cccc(C)n4)cc3c2)nc1C
InChIInChI=1S/C21H20N4O2S/c1-4-27-21(26)19-12(3)24-20(28-19)14-8-13-10-17(25-18(13)15(22)9-14)16-7-5-6-11(2)23-16/h5-10,25H,4,22H2,1-3H3
InChIKeyZKOFTXFXZOLHDB-UHFFFAOYSA-N
XLogP4.73
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 4-methyl-2-[3-methyl-5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazole-5-carboxylate
CID 66645098
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
ethyl 2-(3-chloro-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68753282
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
CID 23563115
2-(7-cyano-2-pyridin-2-yl-1H-indol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896392
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238
ethyl 4-methyl-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-1,3-thiazole-5-carboxylate
CID 175364883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 70221915) is ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cc(N)c3[nH]c(-c4cccc(C)n4)cc3c2)nc1C.
What is the InChIKey of ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZKOFTXFXZOLHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-27-21(26)19-12(3)24-20(28-19)14-8-13-10-17(25-18(13)15(22)9-14)16-7-5-6-11(2)23-16/h5-10,25H,4,22H2,1-3H3.
What are the key properties of ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-amino-2-(6-methyl-2-pyridinyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70221915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).