6,7-dimethyl-1-prop-2-enylindole-2,3-dione

C13H13NO2 — CID 61355575

IUPAC6,7-dimethyl-1-prop-2-enylindole-2,3-dione
SMILESC=CCN1C(=O)C(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C13H13NO2/c1-4-7-14-11-9(3)8(2)5-6-10(11)12(15)13(14)16/h4-6H,1,7H2,2-3H3
InChIKeyQRVVXSWDCNCFBN-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.02
Rot. Bonds2

About 6,7-dimethyl-1-prop-2-enylindole-2,3-dione

6,7-dimethyl-1-prop-2-enylindole-2,3-dione (PubChem CID 61355575) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 6,7-dimethyl-1-prop-2-enylindole-2,3-dione.

Molecular Properties

Compound Name6,7-dimethyl-1-prop-2-enylindole-2,3-dione
PubChem CID61355575
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name6,7-dimethyl-1-prop-2-enylindole-2,3-dione
SMILESC=CCN1C(=O)C(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C13H13NO2/c1-4-7-14-11-9(3)8(2)5-6-10(11)12(15)13(14)16/h4-6H,1,7H2,2-3H3
InChIKeyQRVVXSWDCNCFBN-UHFFFAOYSA-N
XLogP2.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1-prop-2-enylindole-2,3-dione?
The IUPAC name of 6,7-dimethyl-1-prop-2-enylindole-2,3-dione (CID 61355575) is 6,7-dimethyl-1-prop-2-enylindole-2,3-dione.
What is the SMILES notation for 6,7-dimethyl-1-prop-2-enylindole-2,3-dione?
The canonical SMILES for 6,7-dimethyl-1-prop-2-enylindole-2,3-dione is C=CCN1C(=O)C(=O)c2ccc(C)c(C)c21.
What is the InChIKey of 6,7-dimethyl-1-prop-2-enylindole-2,3-dione?
The InChIKey is QRVVXSWDCNCFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-4-7-14-11-9(3)8(2)5-6-10(11)12(15)13(14)16/h4-6H,1,7H2,2-3H3.
What are the key properties of 6,7-dimethyl-1-prop-2-enylindole-2,3-dione?
6,7-dimethyl-1-prop-2-enylindole-2,3-dione has a molecular weight of 215.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1-prop-2-enylindole-2,3-dione is sourced from PubChem (CID 61355575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).