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3，3-Bis(1-butyl-2-methyl-1H-indol-3-yl)isobenzofuran-1(3H)-one - ≥95%, high purity , CAS No.50292-91-6
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzofurans
Subclass
Benzofuranones
Intermediate Tree Nodes
Not available
Direct Parent
Benzofuranones
Alternative Parents
Phthalides 3-alkylindoles N-alkylindoles Substituted pyrroles Benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Azacyclic compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzofuranone - Phthalide - 3-alkylindole - N-alkylindole - Isobenzofuranone - Indole - Isocoumaran - Indole or derivatives - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Lactone - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3,3-bis(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
INCHI
InChI=1S/C34H36N2O2/c1-5-7-21-35-23(3)31(26-16-10-13-19-29(26)35)34(28-18-12-9-15-25(28)33(37)38-34)32-24(4)36(22-8-6-2)30-20-14-11-17-27(30)32/h9-20H,5-8,21-22H2,1-4H3
InChIKey
JZEPXWWZAJGALH-UHFFFAOYSA-N
Smiles
CCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCC)C)C
Isomeric SMILES
CCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCC)C)C
PubChem CID
162583
Molecular Weight
504.68
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
504.700 g/mol
XLogP3
7.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
8
Exact Mass
504.278 Da
Monoisotopic Mass
504.278 Da
Topological Polar Surface Area
36.200 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
783.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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