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

C21H15NO3 — CID 50855335

IUPAC2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCOc1ccc(-n2ccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C21H15NO3/c1-25-16-8-6-15(7-9-16)22-11-10-14(13-22)12-19-20(23)17-4-2-3-5-18(17)21(19)24/h2-13H,1H3
InChIKeyHINAJUMDUJFRCG-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.95
Rot. Bonds3

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

2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione (PubChem CID 50855335) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
PubChem CID50855335
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCOc1ccc(-n2ccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C21H15NO3/c1-25-16-8-6-15(7-9-16)22-11-10-14(13-22)12-19-20(23)17-4-2-3-5-18(17)21(19)24/h2-13H,1H3
InChIKeyHINAJUMDUJFRCG-UHFFFAOYSA-N
XLogP3.95
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[1-(4-methoxyphenyl)pyrrol-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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione (CID 50855335) is 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione is COc1ccc(-n2ccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is HINAJUMDUJFRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-25-16-8-6-15(7-9-16)22-11-10-14(13-22)12-19-20(23)17-4-2-3-5-18(17)21(19)24/h2-13H,1H3.
What are the key properties of 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 329.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 50855335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).