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

C18H17NO2 — CID 102574001

IUPACmethyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H17NO2/c1-21-18(20)12-15(13-7-3-2-4-8-13)17-11-14-9-5-6-10-16(14)19-17/h2-11,15,19H,12H2,1H3/t15-/m0/s1
InChIKeyDAEQDBRROLXLCY-HNNXBMFYSA-N
MW279.34 g/mol
LogP3.86
Rot. Bonds4

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

methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate (PubChem CID 102574001) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
PubChem CID102574001
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H17NO2/c1-21-18(20)12-15(13-7-3-2-4-8-13)17-11-14-9-5-6-10-16(14)19-17/h2-11,15,19H,12H2,1H3/t15-/m0/s1
InChIKeyDAEQDBRROLXLCY-HNNXBMFYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(1H-indol-2-yl)-1,3-diphenylpropan-1-one
CID 50901499
methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
CID 2207835
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
CID 162247265
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-(1H-indole-2-carbonylamino)pentanoate
CID 112533189
methyl 2-(1H-indol-2-ylsulfanyl)acetate
CID 10727704
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate (CID 102574001) is methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)c1cc2ccccc2[nH]1.
What is the InChIKey of methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate?
The InChIKey is DAEQDBRROLXLCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-18(20)12-15(13-7-3-2-4-8-13)17-11-14-9-5-6-10-16(14)19-17/h2-11,15,19H,12H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate?
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate has a molecular weight of 279.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 102574001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).