1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone

C18H17NO2 — CID 127026583

IUPAC1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2CO)c2cc(C)ccn12
InChIInChI=1S/C18H17NO2/c1-12-7-8-19-17(13(2)21)10-16(18(19)9-12)15-6-4-3-5-14(15)11-20/h3-10,20H,11H2,1-2H3
InChIKeyROFXVCWNRLBADO-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.61
Rot. Bonds3

About 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone

1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone (PubChem CID 127026583) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone
PubChem CID127026583
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2CO)c2cc(C)ccn12
InChIInChI=1S/C18H17NO2/c1-12-7-8-19-17(13(2)21)10-16(18(19)9-12)15-6-4-3-5-14(15)11-20/h3-10,20H,11H2,1-2H3
InChIKeyROFXVCWNRLBADO-UHFFFAOYSA-N
XLogP3.61
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone?
The IUPAC name of 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone (CID 127026583) is 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone is CC(=O)c1cc(-c2ccccc2CO)c2cc(C)ccn12.
What is the InChIKey of 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone?
The InChIKey is ROFXVCWNRLBADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-7-8-19-17(13(2)21)10-16(18(19)9-12)15-6-4-3-5-14(15)11-20/h3-10,20H,11H2,1-2H3.
What are the key properties of 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone?
1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone has a molecular weight of 279.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone is sourced from PubChem (CID 127026583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).