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Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate

C20H19F3N4O4S — CID 77447428

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S/c1-31-19(30)14(8-24)27-18(29)16-12(20(21,22)23)7-15(32-16)17(28)26-9-10-3-2-4-13-11(10)5-6-25-13/h2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29)
InChIKeyBWDJRCFMZSMUNJ-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.41
Rot. Bonds7

About Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate

Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate (PubChem CID 77447428) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound NameMethyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
PubChem CID77447428
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Namemethyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O4S/c1-31-19(30)14(8-24)27-18(29)16-12(20(21,22)23)7-15(32-16)17(28)26-9-10-3-2-4-13-11(10)5-6-25-13/h2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29)
InChIKeyBWDJRCFMZSMUNJ-UHFFFAOYSA-N
XLogP2.41
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate (CID 77447428) is methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate is COC(=O)C(CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ccc23)cc1C(F)(F)F.
What is the InChIKey of Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate?
The InChIKey is BWDJRCFMZSMUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-31-19(30)14(8-24)27-18(29)16-12(20(21,22)23)7-15(32-16)17(28)26-9-10-3-2-4-13-11(10)5-6-25-13/h2-7,14,25H,8-9,24H2,1H3,(H,26,28)(H,27,29).
What are the key properties of Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate?
Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate has a molecular weight of 468.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 77447428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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