methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate

C11H15NO3 — CID 102497511

IUPACmethyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CCC2=C(C)C(=O)CCC21
InChIInChI=1S/C11H15NO3/c1-7-8-5-6-12(11(14)15-2)9(8)3-4-10(7)13/h9H,3-6H2,1-2H3
InChIKeyBZIIMGKUEGXMMR-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.51
Rot. Bonds

About methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate

methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate (PubChem CID 102497511) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate
PubChem CID102497511
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CCC2=C(C)C(=O)CCC21
InChIInChI=1S/C11H15NO3/c1-7-8-5-6-12(11(14)15-2)9(8)3-4-10(7)13/h9H,3-6H2,1-2H3
InChIKeyBZIIMGKUEGXMMR-UHFFFAOYSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetyl-3-methyl-8-(tert-butoxycarbonyl)-8-azabicyclo[3.2.1]oct-2-en
CID 19751355
tert-butyl (1R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
CID 10402041
ethyl (1R,5S)-2-acetyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 10751566
(2S,7aS)-N,N,2,4-tetramethyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxamide
CID 71659510
Tert-butyl 3-oxo-13-azatricyclo[8.2.1.02,7]tridec-2(7)-ene-13-carboxylate
CID 85133192
tert-butyl (2R)-2-(3-oxocyclohexen-1-yl)pyrrolidine-1-carboxylate
CID 101115108
N,N,4-trimethyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxamide
CID 102497512
4-ethyl-N,N-dimethyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxamide
CID 102497513
(2S,7aS)-2-ethyl-N,N,4-trimethyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxamide
CID 102497520
8-Butanoyl-1,5,6,8a-tetrahydroindolizin-3(2H)-one
CID 131350954
(2R,7aR)-N,N,2,4-tetramethyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxamide
CID 132541981

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate?
The IUPAC name of methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate (CID 102497511) is methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate?
The canonical SMILES for methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate is COC(=O)N1CCC2=C(C)C(=O)CCC21.
What is the InChIKey of methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate?
The InChIKey is BZIIMGKUEGXMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7-8-5-6-12(11(14)15-2)9(8)3-4-10(7)13/h9H,3-6H2,1-2H3.
What are the key properties of methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate?
methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-oxo-3,6,7,7a-tetrahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 102497511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).