methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate

C13H15NO3 — CID 134855966

IUPACmethyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)NC2C=CC=CC21
InChIInChI=1S/C13H15NO3/c1-3-8-13(12(16)17-2)9-6-4-5-7-10(9)14-11(13)15/h3-7,9-10H,1,8H2,2H3,(H,14,15)
InChIKeyMMQYBAKIDAABTJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.96
Rot. Bonds3

About methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate

methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate (PubChem CID 134855966) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate
PubChem CID134855966
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)NC2C=CC=CC21
InChIInChI=1S/C13H15NO3/c1-3-8-13(12(16)17-2)9-6-4-5-7-10(9)14-11(13)15/h3-7,9-10H,1,8H2,2H3,(H,14,15)
InChIKeyMMQYBAKIDAABTJ-UHFFFAOYSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R,5R)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate
CID 138525255
Methyl 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylate
CID 141000664
methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate
CID 154964227

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate (CID 134855966) is methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate is C=CCC1(C(=O)OC)C(=O)NC2C=CC=CC21.
What is the InChIKey of methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate?
The InChIKey is MMQYBAKIDAABTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-8-13(12(16)17-2)9-6-4-5-7-10(9)14-11(13)15/h3-7,9-10H,1,8H2,2H3,(H,14,15).
What are the key properties of methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate?
methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-prop-2-enyl-3a,7a-dihydro-1H-indole-3-carboxylate is sourced from PubChem (CID 134855966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).