2H-indol-3-ylmethyl acetate

C11H11NO2 — CID 97049493

IUPAC2H-indol-3-ylmethyl acetate
SMILESCC(=O)OCC1=c2ccccc2=NC1
InChIInChI=1S/C11H11NO2/c1-8(13)14-7-9-6-12-11-5-3-2-4-10(9)11/h2-5H,6-7H2,1H3
InChIKeyRHCSPDSQKLEPEA-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.03
Rot. Bonds2

About 2H-indol-3-ylmethyl acetate

2H-indol-3-ylmethyl acetate (PubChem CID 97049493) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2H-indol-3-ylmethyl acetate.

Molecular Properties

Compound Name2H-indol-3-ylmethyl acetate
PubChem CID97049493
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2H-indol-3-ylmethyl acetate
SMILESCC(=O)OCC1=c2ccccc2=NC1
InChIInChI=1S/C11H11NO2/c1-8(13)14-7-9-6-12-11-5-3-2-4-10(9)11/h2-5H,6-7H2,1H3
InChIKeyRHCSPDSQKLEPEA-UHFFFAOYSA-N
XLogP0.03
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 ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478386
ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478387
ethyl (2R)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478388
ethyl (2S)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478389
ethyl (2R)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478390
ethyl (2S)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478391
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
CID 71138787
3-(methoxymethyl)-2H-indole
CID 95036387
2-methoxy-2H-indole
CID 123424602
tert-butyl 2H-indole-3-carboxylate
CID 141032584
ethyl (3Z)-3-but-3-en-2-ylidene-4-ethyliminocyclohexa-1,5-diene-1-carboxylate
CID 145509720

Frequently Asked Questions

What is the IUPAC name of 2H-indol-3-ylmethyl acetate?
The IUPAC name of 2H-indol-3-ylmethyl acetate (CID 97049493) is 2H-indol-3-ylmethyl acetate.
What is the SMILES notation for 2H-indol-3-ylmethyl acetate?
The canonical SMILES for 2H-indol-3-ylmethyl acetate is CC(=O)OCC1=c2ccccc2=NC1.
What is the InChIKey of 2H-indol-3-ylmethyl acetate?
The InChIKey is RHCSPDSQKLEPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(13)14-7-9-6-12-11-5-3-2-4-10(9)11/h2-5H,6-7H2,1H3.
What are the key properties of 2H-indol-3-ylmethyl acetate?
2H-indol-3-ylmethyl acetate has a molecular weight of 189.21 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-indol-3-ylmethyl acetate is sourced from PubChem (CID 97049493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).