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

C22H16FNO2 — CID 817721

IUPAC2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C22H16FNO2/c1-13-10-15(14(2)24(13)17-7-5-6-16(23)12-17)11-20-21(25)18-8-3-4-9-19(18)22(20)26/h3-12H,1-2H3
InChIKeyLVKVKTCVRLHHBP-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.70
Rot. Bonds2

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

2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione (PubChem CID 817721) has the molecular formula C22H16FNO2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione
PubChem CID817721
Molecular FormulaC22H16FNO2
Molecular Weight345.37 g/mol
Exact Mass345.12
IUPAC Name2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C22H16FNO2/c1-13-10-15(14(2)24(13)17-7-5-6-16(23)12-17)11-20-21(25)18-8-3-4-9-19(18)22(20)26/h3-12H,1-2H3
InChIKeyLVKVKTCVRLHHBP-UHFFFAOYSA-N
XLogP4.70
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione (CID 817721) is 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione is Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is LVKVKTCVRLHHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO2/c1-13-10-15(14(2)24(13)17-7-5-6-16(23)12-17)11-20-21(25)18-8-3-4-9-19(18)22(20)26/h3-12H,1-2H3.
What are the key properties of 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 345.37 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 817721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).