methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate

C13H17NO2 — CID 146049532

IUPACmethyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1CNc2ccc(C)cc21
InChIInChI=1S/C13H17NO2/c1-9-3-5-12-11(7-9)10(8-14-12)4-6-13(15)16-2/h3,5,7,10,14H,4,6,8H2,1-2H3
InChIKeyJDYKAXZTNUOCHO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.46
Rot. Bonds3

About methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate

methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate (PubChem CID 146049532) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate
PubChem CID146049532
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1CNc2ccc(C)cc21
InChIInChI=1S/C13H17NO2/c1-9-3-5-12-11(7-9)10(8-14-12)4-6-13(15)16-2/h3,5,7,10,14H,4,6,8H2,1-2H3
InChIKeyJDYKAXZTNUOCHO-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate (CID 146049532) is methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate is COC(=O)CCC1CNc2ccc(C)cc21.
What is the InChIKey of methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate?
The InChIKey is JDYKAXZTNUOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-3-5-12-11(7-9)10(8-14-12)4-6-13(15)16-2/h3,5,7,10,14H,4,6,8H2,1-2H3.
What are the key properties of methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate?
methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate has a molecular weight of 219.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 146049532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).