1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate

C22H18N2O3 — CID 139189346

IUPAC1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
SMILESO.O=C(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H16N2O2.H2O/c25-21(19-13-11-17(23-19)15-7-3-1-4-8-15)22(26)20-14-12-18(24-20)16-9-5-2-6-10-16;/h1-14,23-24H;1H2
InChIKeyFAGYDQOQGJJYMM-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.92
Rot. Bonds5

About 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate

1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate (PubChem CID 139189346) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate.

Molecular Properties

Compound Name1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
PubChem CID139189346
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
SMILESO.O=C(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H16N2O2.H2O/c25-21(19-13-11-17(23-19)15-7-3-1-4-8-15)22(26)20-14-12-18(24-20)16-9-5-2-6-10-16;/h1-14,23-24H;1H2
InChIKeyFAGYDQOQGJJYMM-UHFFFAOYSA-N
XLogP3.92
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate 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

(Z)-3-amino-1-phenyl-3-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one
CID 162402457
2-phenyl-5-[4-(5-phenyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 129072505
3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119170464
2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile
CID 16681077
5-phenyl-1H-pyrrol-2-ol
CID 66988557
5-(4-aminophenyl)-1H-pyrrole-2-carboxylic acid
CID 117223058
N-[3-(methylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119431690
[(3R)-3-aminopyrrolidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119411202
N-[2-[(R)-methylsulfinyl]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 99774230
2-oxo-6-phenyl-1H-pyridine-4-carboxylic acid
CID 18422120
N-(3-aminobutyl)-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119497081
1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
CID 102478566

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate?
The IUPAC name of 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate (CID 139189346) is 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate.
What is the SMILES notation for 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate?
The canonical SMILES for 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate is O.O=C(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate?
The InChIKey is FAGYDQOQGJJYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2.H2O/c25-21(19-13-11-17(23-19)15-7-3-1-4-8-15)22(26)20-14-12-18(24-20)16-9-5-2-6-10-16;/h1-14,23-24H;1H2.
What are the key properties of 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate?
1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate has a molecular weight of 358.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate is sourced from PubChem (CID 139189346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).