4-Chlorospiro[indoline-3,7'-pyrano[5,6-c:5,6-c']dichromene]-2,6',8'-trione

ID: ALA4572828

PubChem CID: 122374999

Max Phase: Preclinical

Molecular Formula: C26H12ClNO6

Molecular Weight: 469.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Nc2cccc(Cl)c2C12c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12

Standard InChI:  InChI=1S/C26H12ClNO6/c27-14-8-5-9-15-18(14)26(25(31)28-15)19-21(12-6-1-3-10-16(12)32-23(19)29)34-22-13-7-2-4-11-17(13)33-24(30)20(22)26/h1-11H,(H,28,31)

Standard InChI Key:  SSCMWBNCKXAESF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4572828

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.84

Molecular Weight (Monoisotopic): 469.0353

AlogP: 4.95

#Rotatable Bonds: ┄

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.55

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: 0.00

References

1. Parthasarathy K, Praveen C, Jeyaveeran JC, Prince AA..  (2016)  Gold catalyzed double condensation reaction: Synthesis, antimicrobial and cytotoxicity of spirooxindole derivatives.,  26  (17): [PMID:27476145] [10.1016/j.bmcl.2016.07.036]

Source

Source(1):

• Scientific Literature