2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione

C20H12ClNO2 — CID 712481

IUPAC2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cccn2-c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H12ClNO2/c21-13-7-9-14(10-8-13)22-11-3-4-15(22)12-18-19(23)16-5-1-2-6-17(16)20(18)24/h1-12H
InChIKeyDODMWLFQCYAYIN-UHFFFAOYSA-N
MW333.77 g/mol
LogP4.59
Rot. Bonds2

About 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione

2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione (PubChem CID 712481) has the molecular formula C20H12ClNO2 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione
PubChem CID712481
Molecular FormulaC20H12ClNO2
Molecular Weight333.77 g/mol
Exact Mass333.06
IUPAC Name2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cccn2-c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H12ClNO2/c21-13-7-9-14(10-8-13)22-11-3-4-15(22)12-18-19(23)16-5-1-2-6-17(16)20(18)24/h1-12H
InChIKeyDODMWLFQCYAYIN-UHFFFAOYSA-N
XLogP4.59
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.59
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-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione (CID 712481) is 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2cccn2-c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione?
The InChIKey is DODMWLFQCYAYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO2/c21-13-7-9-14(10-8-13)22-11-3-4-15(22)12-18-19(23)16-5-1-2-6-17(16)20(18)24/h1-12H.
What are the key properties of 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione?
2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione has a molecular weight of 333.77 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 712481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).