2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione

C17H15NO2 — CID 750529

IUPAC2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C
InChIInChI=1S/C17H15NO2/c1-10-8-12(11(2)18(10)3)9-15-16(19)13-6-4-5-7-14(13)17(15)20/h4-9H,1-3H3
InChIKeyZTEKRLVEYBSFJE-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.10
Rot. Bonds1

About 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione

2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione (PubChem CID 750529) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione
PubChem CID750529
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C
InChIInChI=1S/C17H15NO2/c1-10-8-12(11(2)18(10)3)9-15-16(19)13-6-4-5-7-14(13)17(15)20/h4-9H,1-3H3
InChIKeyZTEKRLVEYBSFJE-UHFFFAOYSA-N
XLogP3.10
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione (CID 750529) is 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione is Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C.
What is the InChIKey of 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
The InChIKey is ZTEKRLVEYBSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-10-8-12(11(2)18(10)3)9-15-16(19)13-6-4-5-7-14(13)17(15)20/h4-9H,1-3H3.
What are the key properties of 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione has a molecular weight of 265.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 750529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).