ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

C26H26FN3O3S — CID 55596655

IUPACethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cc2c(C)[nH]c3ccc(F)cc23)sc1C
InChIInChI=1S/C26H26FN3O3S/c1-4-33-25(32)24-17(3)34-26(29-24)30(13-12-18-8-6-5-7-9-18)23(31)15-20-16(2)28-22-11-10-19(27)14-21(20)22/h5-11,14,28H,4,12-13,15H2,1-3H3
InChIKeyJZXHHJLJGLIEIN-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.38
Rot. Bonds8

About ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55596655) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55596655
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Nameethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cc2c(C)[nH]c3ccc(F)cc23)sc1C
InChIInChI=1S/C26H26FN3O3S/c1-4-33-25(32)24-17(3)34-26(29-24)30(13-12-18-8-6-5-7-9-18)23(31)15-20-16(2)28-22-11-10-19(27)14-21(20)22/h5-11,14,28H,4,12-13,15H2,1-3H3
InChIKeyJZXHHJLJGLIEIN-UHFFFAOYSA-N
XLogP5.38
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 15952435
Ethyl 2-[[2-[3-(2-anilino-2-oxoacetyl)indol-1-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 145953534
methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate
CID 122180661
ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
CID 122180939
Ethyl 5-methyl-2-[[2-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]acetyl]amino]-1,3-thiazole-4-carboxylate
CID 145962159
Ethyl 2-[[2-[3-[2-(cyclopropylamino)-2-oxoacetyl]indol-1-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 145963036
Ethyl 5-methyl-2-[3-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate
CID 145953760
N-(6,7-dihydro-4H-pyrano[4,3-d]thiazol-2-yl)-1H-indole-2-carboxamide
CID 71794715
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 40128257
Ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate
CID 66998166
methyl 2-[[2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-[2-(1H-indol-3-yl)ethyl]amino]acetate
CID 67231563
methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate
CID 67231591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 55596655) is ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)Cc2c(C)[nH]c3ccc(F)cc23)sc1C.
What is the InChIKey of ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is JZXHHJLJGLIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-4-33-25(32)24-17(3)34-26(29-24)30(13-12-18-8-6-5-7-9-18)23(31)15-20-16(2)28-22-11-10-19(27)14-21(20)22/h5-11,14,28H,4,12-13,15H2,1-3H3.
What are the key properties of ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-(2-phenylethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55596655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).