4,7-dimethyl-1-pent-4-ynylindole-2,3-dione

C15H15NO2 — CID 113374178

IUPAC4,7-dimethyl-1-pent-4-ynylindole-2,3-dione
SMILESC#CCCCN1C(=O)C(=O)c2c(C)ccc(C)c21
InChIInChI=1S/C15H15NO2/c1-4-5-6-9-16-13-11(3)8-7-10(2)12(13)14(17)15(16)18/h1,7-8H,5-6,9H2,2-3H3
InChIKeyMVADQFBEPUHIIA-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.25
Rot. Bonds3

About 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione

4,7-dimethyl-1-pent-4-ynylindole-2,3-dione (PubChem CID 113374178) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-1-pent-4-ynylindole-2,3-dione
PubChem CID113374178
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name4,7-dimethyl-1-pent-4-ynylindole-2,3-dione
SMILESC#CCCCN1C(=O)C(=O)c2c(C)ccc(C)c21
InChIInChI=1S/C15H15NO2/c1-4-5-6-9-16-13-11(3)8-7-10(2)12(13)14(17)15(16)18/h1,7-8H,5-6,9H2,2-3H3
InChIKeyMVADQFBEPUHIIA-UHFFFAOYSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione?
The IUPAC name of 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione (CID 113374178) is 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione.
What is the SMILES notation for 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione?
The canonical SMILES for 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione is C#CCCCN1C(=O)C(=O)c2c(C)ccc(C)c21.
What is the InChIKey of 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione?
The InChIKey is MVADQFBEPUHIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-4-5-6-9-16-13-11(3)8-7-10(2)12(13)14(17)15(16)18/h1,7-8H,5-6,9H2,2-3H3.
What are the key properties of 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione?
4,7-dimethyl-1-pent-4-ynylindole-2,3-dione has a molecular weight of 241.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-pent-4-ynylindole-2,3-dione is sourced from PubChem (CID 113374178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).