(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile

C22H18N4O — CID 135002693

IUPAC(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)N2CCCC2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H18N4O/c23-13-21(14-24)19(15-7-2-1-3-8-15)26-12-6-11-18(26)22(21)16-9-4-5-10-17(16)25-20(22)27/h1-5,7-10,18-19H,6,11-12H2,(H,25,27)/t18?,19-,22+/m1/s1
InChIKeyRSSMPWAEHLLCEE-MDKRWRRSSA-N
MW354.41 g/mol
LogP3.13
Rot. Bonds1

About (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile

(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile (PubChem CID 135002693) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile.

Molecular Properties

Compound Name(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile
PubChem CID135002693
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2)N2CCCC2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H18N4O/c23-13-21(14-24)19(15-7-2-1-3-8-15)26-12-6-11-18(26)22(21)16-9-4-5-10-17(16)25-20(22)27/h1-5,7-10,18-19H,6,11-12H2,(H,25,27)/t18?,19-,22+/m1/s1
InChIKeyRSSMPWAEHLLCEE-MDKRWRRSSA-N
XLogP3.13
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
CID 101474693
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
CID 145381893
CID 145381893
(2'S,3R,7'R)-2,4'-dioxo-2',7'-diphenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
CID 56964667
(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile
CID 166761498
(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile
CID 102142441
(2'S,3R)-2'-phenyl-1'-(2-pyrrolidin-1-ylacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166612829
(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
CID 11859182
(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile
CID 11898430
CID 23636208
CID 23636208
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
CID 4839291
CID 4839291

Frequently Asked Questions

What is the IUPAC name of (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile?
The IUPAC name of (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile (CID 135002693) is (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile.
What is the SMILES notation for (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile?
The canonical SMILES for (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccccc2)N2CCCC2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile?
The InChIKey is RSSMPWAEHLLCEE-MDKRWRRSSA-N. The full InChI is InChI=1S/C22H18N4O/c23-13-21(14-24)19(15-7-2-1-3-8-15)26-12-6-11-18(26)22(21)16-9-4-5-10-17(16)25-20(22)27/h1-5,7-10,18-19H,6,11-12H2,(H,25,27)/t18?,19-,22+/m1/s1.
What are the key properties of (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile?
(3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R)-2-oxo-3'-phenylspiro[1H-indole-3,1'-5,6,7,8-tetrahydro-3H-pyrrolizine]-2',2'-dicarbonitrile is sourced from PubChem (CID 135002693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).