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

C22H17NO2 — CID 878060

IUPAC2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H17NO2/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-20-21(24)18-10-6-7-11-19(18)22(20)25/h3-13H,1-2H3
InChIKeyIGIUFNRRFSPTOS-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.56
Rot. Bonds2

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

2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione (PubChem CID 878060) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione
PubChem CID878060
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H17NO2/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-20-21(24)18-10-6-7-11-19(18)22(20)25/h3-13H,1-2H3
InChIKeyIGIUFNRRFSPTOS-UHFFFAOYSA-N
XLogP4.56
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.56
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-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione (CID 878060) is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione is Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione?
The InChIKey is IGIUFNRRFSPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-20-21(24)18-10-6-7-11-19(18)22(20)25/h3-13H,1-2H3.
What are the key properties of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione?
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione has a molecular weight of 327.38 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 878060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).