2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione

C22H16ClNO2 — CID 1362311

IUPAC2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO2/c1-13-11-15(14(2)24(13)17-9-7-16(23)8-10-17)12-20-21(25)18-5-3-4-6-19(18)22(20)26/h3-12H,1-2H3
InChIKeyHDZHOCKNKDEXPZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.21
Rot. Bonds2

About 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione

2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione (PubChem CID 1362311) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione
PubChem CID1362311
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO2/c1-13-11-15(14(2)24(13)17-9-7-16(23)8-10-17)12-20-21(25)18-5-3-4-6-19(18)22(20)26/h3-12H,1-2H3
InChIKeyHDZHOCKNKDEXPZ-UHFFFAOYSA-N
XLogP5.21
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.21
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'}

Analyze 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]indan-1-one
CID 12005106
2-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione
CID 878946
2-[(1-Ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]indene-1,3-dione
CID 848081
2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1H-indene-1,3(2H)-dione
CID 878060
2-[(1-Phenylpyrrol-2-yl)methylidene]indene-1,3-dione
CID 719245
2-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1H-indene-1,3(2H)-dione
CID 750529
2-[[1-[(4-Chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
CID 1118107
2-{[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione
CID 817721
2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-1H-indene-1,3(2H)-dione
CID 4247636
2-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylene}-1H-indene-1,3(2H)-dione
CID 712481
2-[[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
CID 878272
2-(5-Methyl-1-phenylpyrrol-2-yl)naphthalene-1,4-dione
CID 358201

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione (CID 1362311) is 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione is Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is HDZHOCKNKDEXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c1-13-11-15(14(2)24(13)17-9-7-16(23)8-10-17)12-20-21(25)18-5-3-4-6-19(18)22(20)26/h3-12H,1-2H3.
What are the key properties of 2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione?
2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 361.83 g/mol, XLogP of 5.21, 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)-2,5-dimethylpyrrol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 1362311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).