ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate

C22H21N3O2S — CID 10548492

IUPACethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@H](N)Cc2c[nH]c3ccccc23)sc1-c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-2-27-22(26)19-20(14-8-4-3-5-9-14)28-21(25-19)17(23)12-15-13-24-18-11-7-6-10-16(15)18/h3-11,13,17,24H,2,12,23H2,1H3/t17-/m1/s1
InChIKeyZTNQMLUJKVYXMH-QGZVFWFLSA-N
MW391.50 g/mol
LogP4.71
Rot. Bonds6

About ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate

ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 10548492) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID10548492
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Nameethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@H](N)Cc2c[nH]c3ccccc23)sc1-c1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-2-27-22(26)19-20(14-8-4-3-5-9-14)28-21(25-19)17(23)12-15-13-24-18-11-7-6-10-16(15)18/h3-11,13,17,24H,2,12,23H2,1H3/t17-/m1/s1
InChIKeyZTNQMLUJKVYXMH-QGZVFWFLSA-N
XLogP4.71
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 10570328
ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-oxazole-4-carboxylate
CID 10544189
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3810868
ethyl 2-formyl-5-phenyl-1,3-thiazole-4-carboxylate
CID 59291290
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate
CID 10504704
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate (CID 10548492) is ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc([C@H](N)Cc2c[nH]c3ccccc23)sc1-c1ccccc1.
What is the InChIKey of ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZTNQMLUJKVYXMH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-27-22(26)19-20(14-8-4-3-5-9-14)28-21(25-19)17(23)12-15-13-24-18-11-7-6-10-16(15)18/h3-11,13,17,24H,2,12,23H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate?
ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10548492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).