methyl 3-(1-acetylindol-3-yl)propanoate

C14H15NO3 — CID 582459

IUPACmethyl 3-(1-acetylindol-3-yl)propanoate
SMILESCOC(=O)CCc1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C14H15NO3/c1-10(16)15-9-11(7-8-14(17)18-2)12-5-3-4-6-13(12)15/h3-6,9H,7-8H2,1-2H3
InChIKeyIKLWBNBCMBOVSR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.41
Rot. Bonds3

About methyl 3-(1-acetylindol-3-yl)propanoate

methyl 3-(1-acetylindol-3-yl)propanoate (PubChem CID 582459) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 3-(1-acetylindol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-acetylindol-3-yl)propanoate
PubChem CID582459
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 3-(1-acetylindol-3-yl)propanoate
SMILESCOC(=O)CCc1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C14H15NO3/c1-10(16)15-9-11(7-8-14(17)18-2)12-5-3-4-6-13(12)15/h3-6,9H,7-8H2,1-2H3
InChIKeyIKLWBNBCMBOVSR-UHFFFAOYSA-N
XLogP2.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-acetylindol-3-yl)propanoate?
The IUPAC name of methyl 3-(1-acetylindol-3-yl)propanoate (CID 582459) is methyl 3-(1-acetylindol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(1-acetylindol-3-yl)propanoate?
The canonical SMILES for methyl 3-(1-acetylindol-3-yl)propanoate is COC(=O)CCc1cn(C(C)=O)c2ccccc12.
What is the InChIKey of methyl 3-(1-acetylindol-3-yl)propanoate?
The InChIKey is IKLWBNBCMBOVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(16)15-9-11(7-8-14(17)18-2)12-5-3-4-6-13(12)15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 3-(1-acetylindol-3-yl)propanoate?
methyl 3-(1-acetylindol-3-yl)propanoate has a molecular weight of 245.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-acetylindol-3-yl)propanoate is sourced from PubChem (CID 582459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).