methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate

C16H16N2O2 — CID 102183905

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cccc1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)15(18-8-4-5-9-18)10-12-11-17-14-7-3-2-6-13(12)14/h2-9,11,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyIDRUTOKZXWFGAM-HNNXBMFYSA-N
MW268.32 g/mol
LogP2.93
Rot. Bonds4

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

methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate (PubChem CID 102183905) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
PubChem CID102183905
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cccc1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)15(18-8-4-5-9-18)10-12-11-17-14-7-3-2-6-13(12)14/h2-9,11,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyIDRUTOKZXWFGAM-HNNXBMFYSA-N
XLogP2.93
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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 (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-oxo-2-propan-2-yl-2,3-dihydropyridin-1-yl]propanoate
CID 15011785
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
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methyl (2S)-2-[bis(prop-2-enyl)amino]-3-(1H-indol-3-yl)propanoate
CID 102183904
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 163091654
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 99773095

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate (CID 102183905) is methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cccc1.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate?
The InChIKey is IDRUTOKZXWFGAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-16(19)15(18-8-4-5-9-18)10-12-11-17-14-7-3-2-6-13(12)14/h2-9,11,15,17H,10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate has a molecular weight of 268.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate is sourced from PubChem (CID 102183905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).