methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate

C23H22N2O4S — CID 2566582

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1oc2ccccc2c1CSC
InChIInChI=1S/C23H22N2O4S/c1-28-23(27)19(11-14-12-24-18-9-5-3-7-15(14)18)25-22(26)21-17(13-30-2)16-8-4-6-10-20(16)29-21/h3-10,12,19,24H,11,13H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyARYFXRGDJJINLR-IBGZPJMESA-N
MW422.51 g/mol
LogP4.29
Rot. Bonds7

About methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate (PubChem CID 2566582) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate
PubChem CID2566582
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1oc2ccccc2c1CSC
InChIInChI=1S/C23H22N2O4S/c1-28-23(27)19(11-14-12-24-18-9-5-3-7-15(14)18)25-22(26)21-17(13-30-2)16-8-4-6-10-20(16)29-21/h3-10,12,19,24H,11,13H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyARYFXRGDJJINLR-IBGZPJMESA-N
XLogP4.29
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
ethyl 3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 55927876
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2S)-2-[(2-dibenzofuran-2-yloxyacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 51660269

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate (CID 2566582) is methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1oc2ccccc2c1CSC.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate?
The InChIKey is ARYFXRGDJJINLR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-23(27)19(11-14-12-24-18-9-5-3-7-15(14)18)25-22(26)21-17(13-30-2)16-8-4-6-10-20(16)29-21/h3-10,12,19,24H,11,13H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate has a molecular weight of 422.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[3-(methylsulfanylmethyl)-1-benzofuran-2-carbonyl]amino]propanoate is sourced from PubChem (CID 2566582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).