ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate

C15H21NO2 — CID 169189360

IUPACethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
SMILESCC.COC(=O)C(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H15NO2.C2H6/c1-9(13(15)16-2)7-10-8-14-12-6-4-3-5-11(10)12;1-2/h3-6,8-9,14H,7H2,1-2H3;1-2H3
InChIKeySWRAAKDOODSCNU-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.55
Rot. Bonds3

About ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate

ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate (PubChem CID 169189360) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
PubChem CID169189360
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
SMILESCC.COC(=O)C(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H15NO2.C2H6/c1-9(13(15)16-2)7-10-8-14-12-6-4-3-5-11(10)12;1-2/h3-6,8-9,14H,7H2,1-2H3;1-2H3
InChIKeySWRAAKDOODSCNU-UHFFFAOYSA-N
XLogP3.55
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate?
The IUPAC name of ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate (CID 169189360) is ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate.
What is the SMILES notation for ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate?
The canonical SMILES for ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate is CC.COC(=O)C(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate?
The InChIKey is SWRAAKDOODSCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C2H6/c1-9(13(15)16-2)7-10-8-14-12-6-4-3-5-11(10)12;1-2/h3-6,8-9,14H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate?
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate has a molecular weight of 247.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 169189360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).