1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid

2.1.2 InChI

InChI=1S/C15H11N3O3/c19-13(20)9-4-8-5-15(6-11(8)17-7-9)10-2-1-3-16-12(10)18-14(15)21/h1-4,7H,5-6H2,(H,19,20)(H,16,18,21)/t15-/m0/s1

2.1.3 InChI Key

JZRARRAPRCNVSS-HNNXBMFYSA-N

2.1.4 Canonical SMILES

C1C2=C(CC13C4=C(NC3=O)N=CC=C4)N=CC(=C2)C(=O)O

2.1.5 Isomeric SMILES

C1C2=C(C[C@]13C4=C(NC3=O)N=CC=C4)N=CC(=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1375541-21-1

2. (6s)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid

3. Schembl3694253

4. Sb15099

5. Cs-0042466

6. (6s)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo [2,3-b]pyridine]-3-carboxylic Acid

7. (6s)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylicacid

8. Spiro[6h-yclopenta[b]yridine-6,3'-3h]yrrolo[2,3-]yridine]-3-arboxylic Acid, 1',2',5,7-etrahydro-2'-xo-, (3's)-

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₁N₃O₃
Molecular Weight	281.27 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	92.2
Heavy Atom Count	21
Formal Charge	0
Complexity	483
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

(S)-2'-Oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic Acid