(3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C24H22N2O3 — CID 118350170

IUPAC(3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC1=C(C)C(O/C=C2/C(=O)NC3c4ccccc4CC23)N(c2ccccc2)C1=O
InChIInChI=1S/C24H22N2O3/c1-14-15(2)24(26(23(14)28)17-9-4-3-5-10-17)29-13-20-19-12-16-8-6-7-11-18(16)21(19)25-22(20)27/h3-11,13,19,21,24H,12H2,1-2H3,(H,25,27)/b20-13+
InChIKeyPAWUPVNIHIVKDK-DEDYPNTBSA-N
MW386.45 g/mol
LogP3.64
Rot. Bonds3

About (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 118350170) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID118350170
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC1=C(C)C(O/C=C2/C(=O)NC3c4ccccc4CC23)N(c2ccccc2)C1=O
InChIInChI=1S/C24H22N2O3/c1-14-15(2)24(26(23(14)28)17-9-4-3-5-10-17)29-13-20-19-12-16-8-6-7-11-18(16)21(19)25-22(20)27/h3-11,13,19,21,24H,12H2,1-2H3,(H,25,27)/b20-13+
InChIKeyPAWUPVNIHIVKDK-DEDYPNTBSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 118350170) is (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is CC1=C(C)C(O/C=C2/C(=O)NC3c4ccccc4CC23)N(c2ccccc2)C1=O.
What is the InChIKey of (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is PAWUPVNIHIVKDK-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-14-15(2)24(26(23(14)28)17-9-4-3-5-10-17)29-13-20-19-12-16-8-6-7-11-18(16)21(19)25-22(20)27/h3-11,13,19,21,24H,12H2,1-2H3,(H,25,27)/b20-13+.
What are the key properties of (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 386.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethyl-5-oxo-1-phenyl-2H-pyrrol-2-yl)oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 118350170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).