methyl 3-(1H-indol-3-yl)-2-phenylpropanoate

C18H17NO2 — CID 134951107

IUPACmethyl 3-(1H-indol-3-yl)-2-phenylpropanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-21-18(20)16(13-7-3-2-4-8-13)11-14-12-19-17-10-6-5-9-15(14)17/h2-10,12,16,19H,11H2,1H3
InChIKeyXKTUTFIEUDXPND-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.67
Rot. Bonds4

About methyl 3-(1H-indol-3-yl)-2-phenylpropanoate

methyl 3-(1H-indol-3-yl)-2-phenylpropanoate (PubChem CID 134951107) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-phenylpropanoate
PubChem CID134951107
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-phenylpropanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-21-18(20)16(13-7-3-2-4-8-13)11-14-12-19-17-10-6-5-9-15(14)17/h2-10,12,16,19H,11H2,1H3
InChIKeyXKTUTFIEUDXPND-UHFFFAOYSA-N
XLogP3.67
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-phenylpropanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-phenylpropanoate (CID 134951107) is methyl 3-(1H-indol-3-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-phenylpropanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-phenylpropanoate is COC(=O)C(Cc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-phenylpropanoate?
The InChIKey is XKTUTFIEUDXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-18(20)16(13-7-3-2-4-8-13)11-14-12-19-17-10-6-5-9-15(14)17/h2-10,12,16,19H,11H2,1H3.
What are the key properties of methyl 3-(1H-indol-3-yl)-2-phenylpropanoate?
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate has a molecular weight of 279.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-phenylpropanoate is sourced from PubChem (CID 134951107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).