ethyl acetate;3-methyl-1H-indole

C13H17NO2 — CID 68993310

IUPACethyl acetate;3-methyl-1H-indole
SMILESCCOC(C)=O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C4H8O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-3-6-4(2)5/h2-6,10H,1H3;3H2,1-2H3
InChIKeyOSNXYIPHZPFUIK-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.05
Rot. Bonds1

About ethyl acetate;3-methyl-1H-indole

ethyl acetate;3-methyl-1H-indole (PubChem CID 68993310) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl acetate;3-methyl-1H-indole.

Molecular Properties

Compound Nameethyl acetate;3-methyl-1H-indole
PubChem CID68993310
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl acetate;3-methyl-1H-indole
SMILESCCOC(C)=O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C4H8O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-3-6-4(2)5/h2-6,10H,1H3;3H2,1-2H3
InChIKeyOSNXYIPHZPFUIK-UHFFFAOYSA-N
XLogP3.05
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethyl acetate;3-methyl-1H-indole with MolForge

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

Launch Full Analysis

Related Compounds

methyl acetate;3-methyl-1H-indole
CID 90804638
ethyl formate;3-methyl-1H-indole
CID 174567776
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl acetate;phenanthrene
CID 160726264
3-methyl-1H-indole;N-methylmethanamine
CID 68994741
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
ethyl 2-acetyloxy-3-(1H-indol-3-yl)prop-2-enoate
CID 54348317
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole
CID 144896677
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;3-methyl-1H-indole?
The IUPAC name of ethyl acetate;3-methyl-1H-indole (CID 68993310) is ethyl acetate;3-methyl-1H-indole.
What is the SMILES notation for ethyl acetate;3-methyl-1H-indole?
The canonical SMILES for ethyl acetate;3-methyl-1H-indole is CCOC(C)=O.Cc1c[nH]c2ccccc12.
What is the InChIKey of ethyl acetate;3-methyl-1H-indole?
The InChIKey is OSNXYIPHZPFUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C4H8O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-3-6-4(2)5/h2-6,10H,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;3-methyl-1H-indole?
ethyl acetate;3-methyl-1H-indole has a molecular weight of 219.28 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;3-methyl-1H-indole is sourced from PubChem (CID 68993310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).