(4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one

C22H16N2O2 — CID 174084976

IUPAC(4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one
SMILESO=C1C(/C=C2\Cc3ccccc3N2)=C(O)/C1=C\C1=Nc2ccccc2C1
InChIInChI=1S/C22H16N2O2/c25-21-17(11-15-9-13-5-1-3-7-19(13)23-15)22(26)18(21)12-16-10-14-6-2-4-8-20(14)24-16/h1-8,11-12,23,25H,9-10H2/b15-11+,18-12+
InChIKeySLLAYEFBNAGONP-KFGDLTOCSA-N
MW340.38 g/mol
LogP4.19
Rot. Bonds2

About (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one

(4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one (PubChem CID 174084976) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one
PubChem CID174084976
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name(4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one
SMILESO=C1C(/C=C2\Cc3ccccc3N2)=C(O)/C1=C\C1=Nc2ccccc2C1
InChIInChI=1S/C22H16N2O2/c25-21-17(11-15-9-13-5-1-3-7-19(13)23-15)22(26)18(21)12-16-10-14-6-2-4-8-20(14)24-16/h1-8,11-12,23,25H,9-10H2/b15-11+,18-12+
InChIKeySLLAYEFBNAGONP-KFGDLTOCSA-N
XLogP4.19
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(aminomethylidene)-1,4-dihydroquinolin-2-one
CID 143664951
(4Z)-4-(3H-indol-2-ylmethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 5410041
(4E)-3-hydroxy-2-[(Z)-(3-methyl-3-phenyl-1H-indol-2-ylidene)methyl]-4-[(3-methyl-3-phenylindol-2-yl)methylidene]cyclobut-2-en-1-one
CID 177492950
9,10-dihydroacridine
CID 137366999
1,3-dihydroindol-2-one;sulfamide
CID 160648154
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
1,3-dihydroindol-2-one;ethane
CID 54350510
(3-oxo-4H-quinolin-2-yl) hydrogen sulfate
CID 88541973
4-(2-phenylethenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 621552
acetic acid;1,3-dihydroindol-2-one
CID 158067424
acetic acid;2-methyl-3H-indole
CID 123241059
(3E)-3-[(2-bromophenyl)methylidene]-1,4-dihydroquinolin-2-one
CID 143664927

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one?
The IUPAC name of (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one (CID 174084976) is (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one?
The canonical SMILES for (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one is O=C1C(/C=C2\Cc3ccccc3N2)=C(O)/C1=C\C1=Nc2ccccc2C1.
What is the InChIKey of (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one?
The InChIKey is SLLAYEFBNAGONP-KFGDLTOCSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-21-17(11-15-9-13-5-1-3-7-19(13)23-15)22(26)18(21)12-16-10-14-6-2-4-8-20(14)24-16/h1-8,11-12,23,25H,9-10H2/b15-11+,18-12+.
What are the key properties of (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one?
(4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one has a molecular weight of 340.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(E)-1,3-dihydroindol-2-ylidenemethyl]-3-hydroxy-4-(3H-indol-2-ylmethylidene)cyclobut-2-en-1-one is sourced from PubChem (CID 174084976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).