ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C21H26N4O3S — CID 3810868

IUPACethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCC(N)c1nc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC)cs1
InChIInChI=1S/C21H26N4O3S/c1-3-7-15(22)20-25-18(12-29-20)19(26)24-17(21(27)28-4-2)10-13-11-23-16-9-6-5-8-14(13)16/h5-6,8-9,11-12,15,17,23H,3-4,7,10,22H2,1-2H3,(H,24,26)
InChIKeyKHFIVNJLMNAXQC-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.33
Rot. Bonds9

About ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3810868) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3810868
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Nameethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCC(N)c1nc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC)cs1
InChIInChI=1S/C21H26N4O3S/c1-3-7-15(22)20-25-18(12-29-20)19(26)24-17(21(27)28-4-2)10-13-11-23-16-9-6-5-8-14(13)16/h5-6,8-9,11-12,15,17,23H,3-4,7,10,22H2,1-2H3,(H,24,26)
InChIKeyKHFIVNJLMNAXQC-UHFFFAOYSA-N
XLogP3.33
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3782207
[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
methyl (2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-(1H-indol-3-yl)propanoate
CID 33244587
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3333545
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 4596844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 3810868) is ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is CCCC(N)c1nc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is KHFIVNJLMNAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-7-15(22)20-25-18(12-29-20)19(26)24-17(21(27)28-4-2)10-13-11-23-16-9-6-5-8-14(13)16/h5-6,8-9,11-12,15,17,23H,3-4,7,10,22H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 414.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3810868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).