methyl 2-indol-3a-ylacetate

C11H11NO2 — CID 140986851

IUPACmethyl 2-indol-3a-ylacetate
SMILESCOC(=O)CC12C=CC=CC1=NC=C2
InChIInChI=1S/C11H11NO2/c1-14-10(13)8-11-5-3-2-4-9(11)12-7-6-11/h2-7H,8H2,1H3
InChIKeyKRLOHWXEVFBPFK-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.63
Rot. Bonds2

About methyl 2-indol-3a-ylacetate

methyl 2-indol-3a-ylacetate (PubChem CID 140986851) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-indol-3a-ylacetate.

Molecular Properties

Compound Namemethyl 2-indol-3a-ylacetate
PubChem CID140986851
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-indol-3a-ylacetate
SMILESCOC(=O)CC12C=CC=CC1=NC=C2
InChIInChI=1S/C11H11NO2/c1-14-10(13)8-11-5-3-2-4-9(11)12-7-6-11/h2-7H,8H2,1H3
InChIKeyKRLOHWXEVFBPFK-UHFFFAOYSA-N
XLogP1.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-indol-3a-ylacetate?
The IUPAC name of methyl 2-indol-3a-ylacetate (CID 140986851) is methyl 2-indol-3a-ylacetate.
What is the SMILES notation for methyl 2-indol-3a-ylacetate?
The canonical SMILES for methyl 2-indol-3a-ylacetate is COC(=O)CC12C=CC=CC1=NC=C2.
What is the InChIKey of methyl 2-indol-3a-ylacetate?
The InChIKey is KRLOHWXEVFBPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-10(13)8-11-5-3-2-4-9(11)12-7-6-11/h2-7H,8H2,1H3.
What are the key properties of methyl 2-indol-3a-ylacetate?
methyl 2-indol-3a-ylacetate has a molecular weight of 189.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-indol-3a-ylacetate is sourced from PubChem (CID 140986851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).