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

C20H19F3N4O4S — CID 77447428

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

Analyze methyl 3-amino-2-[[5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 2571989
N-{(Z)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-thiophen-2-yl-vinyl}-4-methyl-benzamide
CID 6509573
N-{(E)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-thiophen-2-yl-vinyl}-benzamide
CID 1568295
N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-2-(2-thienyl)vinyl]-4-methylbenzamide
CID 1832584
N-(2-methoxyethyl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]acetamide
CID 2201317
N-[1-(4-fluoroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 4963385
N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-2-(2-thienyl)vinyl]-3,4-dimethylbenzamide
CID 5736528
N-[3-[6-(1H-indol-5-ylamino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118728351
methyl 3-(1H-indol-3-yl)-2-[(2-thienylcarbonyl)amino]propanoate
CID 2728149
N-[(1E)-3-{[2-(1H-indol-3-yl)ethyl]amino}-3-oxo-1-(thiophen-2-yl)prop-1-en-2-yl]thiophene-2-carboxamide
CID 5732685
N-[3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 3671277
(2Z)-N-[2-(1H-Indol-3-YL)ethyl]-3-(pyridin-3-YL)-2-[(thiophen-2-YL)formamido]prop-2-enamide
CID 1611571

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).