methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate

C15H17NO3 — CID 167424376

IUPACmethyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)c2ccc(C)cc2N1C
InChIInChI=1S/C15H17NO3/c1-5-8-15(14(18)19-4)13(17)11-7-6-10(2)9-12(11)16(15)3/h5-7,9H,1,8H2,2-4H3
InChIKeyPLCOZWPCDKKSPV-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.12
Rot. Bonds3

About methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate

methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate (PubChem CID 167424376) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate
PubChem CID167424376
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate
SMILESC=CCC1(C(=O)OC)C(=O)c2ccc(C)cc2N1C
InChIInChI=1S/C15H17NO3/c1-5-8-15(14(18)19-4)13(17)11-7-6-10(2)9-12(11)16(15)3/h5-7,9H,1,8H2,2-4H3
InChIKeyPLCOZWPCDKKSPV-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate?
The IUPAC name of methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate (CID 167424376) is methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate.
What is the SMILES notation for methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate?
The canonical SMILES for methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate is C=CCC1(C(=O)OC)C(=O)c2ccc(C)cc2N1C.
What is the InChIKey of methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate?
The InChIKey is PLCOZWPCDKKSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-5-8-15(14(18)19-4)13(17)11-7-6-10(2)9-12(11)16(15)3/h5-7,9H,1,8H2,2-4H3.
What are the key properties of methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate?
methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate is sourced from PubChem (CID 167424376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).