methyl acetate;3-methyl-1H-indole

C12H15NO2 — CID 90804638

IUPACmethyl acetate;3-methyl-1H-indole
SMILESCOC(C)=O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C3H6O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-3(4)5-2/h2-6,10H,1H3;1-2H3
InChIKeyHCWBMAKFAVAXSZ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.66
Rot. Bonds

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

methyl acetate;3-methyl-1H-indole (PubChem CID 90804638) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl acetate;3-methyl-1H-indole.

Molecular Properties

Compound Namemethyl acetate;3-methyl-1H-indole
PubChem CID90804638
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl acetate;3-methyl-1H-indole
SMILESCOC(C)=O.Cc1c[nH]c2ccccc12
InChIInChI=1S/C9H9N.C3H6O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-3(4)5-2/h2-6,10H,1H3;1-2H3
InChIKeyHCWBMAKFAVAXSZ-UHFFFAOYSA-N
XLogP2.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl acetate;3-methyl-1H-indole
CID 68993310
3-methyl-1H-indole;N-methylmethanamine
CID 68994741
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
ethyl formate;3-methyl-1H-indole
CID 174567776
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
1H-indol-3-ol;1H-indol-3-yl hydrogen sulfate;3-methyl-1H-indole;sulfuric acid
CID 67630193
methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224
dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole
CID 144896677
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
CID 11977126
[2-(1H-indol-3-yl)ethylamino] acetate
CID 19864349
1H-indol-3-ylcarbamic acid
CID 66672709
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148

Frequently Asked Questions

What is the IUPAC name of methyl acetate;3-methyl-1H-indole?
The IUPAC name of methyl acetate;3-methyl-1H-indole (CID 90804638) is methyl acetate;3-methyl-1H-indole.
What is the SMILES notation for methyl acetate;3-methyl-1H-indole?
The canonical SMILES for methyl acetate;3-methyl-1H-indole is COC(C)=O.Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl acetate;3-methyl-1H-indole?
The InChIKey is HCWBMAKFAVAXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C3H6O2/c1-7-6-10-9-5-3-2-4-8(7)9;1-3(4)5-2/h2-6,10H,1H3;1-2H3.
What are the key properties of methyl acetate;3-methyl-1H-indole?
methyl acetate;3-methyl-1H-indole has a molecular weight of 205.26 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;3-methyl-1H-indole is sourced from PubChem (CID 90804638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).