methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate

C21H22N2O4 — CID 78779971

IUPACmethyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCOc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-26-21(25)19(13-15-14-22-18-10-6-5-9-17(15)18)23-20(24)11-12-27-16-7-3-2-4-8-16/h2-10,14,19,22H,11-13H2,1H3,(H,23,24)
InChIKeyUOBINVIYUOUSOB-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.84
Rot. Bonds8

About methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate

methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate (PubChem CID 78779971) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
PubChem CID78779971
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCOc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-26-21(25)19(13-15-14-22-18-10-6-5-9-17(15)18)23-20(24)11-12-27-16-7-3-2-4-8-16/h2-10,14,19,22H,11-13H2,1H3,(H,23,24)
InChIKeyUOBINVIYUOUSOB-UHFFFAOYSA-N
XLogP2.84
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[[2-(4-cyanophenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 41409441
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate (CID 78779971) is methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCOc1ccccc1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate?
The InChIKey is UOBINVIYUOUSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-21(25)19(13-15-14-22-18-10-6-5-9-17(15)18)23-20(24)11-12-27-16-7-3-2-4-8-16/h2-10,14,19,22H,11-13H2,1H3,(H,23,24).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate?
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate has a molecular weight of 366.42 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate is sourced from PubChem (CID 78779971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).