(1-acetylindol-3-yl)methyl acetate

C13H13NO3 — CID 1238761

IUPAC(1-acetylindol-3-yl)methyl acetate
SMILESCC(=O)OCc1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C13H13NO3/c1-9(15)14-7-11(8-17-10(2)16)12-5-3-4-6-13(12)14/h3-7H,8H2,1-2H3
InChIKeySQGNHUMRDGSTQW-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.36
Rot. Bonds2

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

(1-acetylindol-3-yl)methyl acetate (PubChem CID 1238761) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (1-acetylindol-3-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetylindol-3-yl)methyl acetate
PubChem CID1238761
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(1-acetylindol-3-yl)methyl acetate
SMILESCC(=O)OCc1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C13H13NO3/c1-9(15)14-7-11(8-17-10(2)16)12-5-3-4-6-13(12)14/h3-7H,8H2,1-2H3
InChIKeySQGNHUMRDGSTQW-UHFFFAOYSA-N
XLogP2.36
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-acetylindol-3-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-acetylindol-3-yl)methyl acetate?
The IUPAC name of (1-acetylindol-3-yl)methyl acetate (CID 1238761) is (1-acetylindol-3-yl)methyl acetate.
What is the SMILES notation for (1-acetylindol-3-yl)methyl acetate?
The canonical SMILES for (1-acetylindol-3-yl)methyl acetate is CC(=O)OCc1cn(C(C)=O)c2ccccc12.
What is the InChIKey of (1-acetylindol-3-yl)methyl acetate?
The InChIKey is SQGNHUMRDGSTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)14-7-11(8-17-10(2)16)12-5-3-4-6-13(12)14/h3-7H,8H2,1-2H3.
What are the key properties of (1-acetylindol-3-yl)methyl acetate?
(1-acetylindol-3-yl)methyl acetate has a molecular weight of 231.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylindol-3-yl)methyl acetate is sourced from PubChem (CID 1238761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).