(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile

C22H17ClN4O — CID 101474693

IUPAC(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
SMILESN#CC1(C#N)[C@@H]2CCCN2[C@@H](c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H17ClN4O/c23-15-9-7-14(8-10-15)19-22(16-4-1-2-5-17(16)26-20(22)28)21(12-24,13-25)18-6-3-11-27(18)19/h1-2,4-5,7-10,18-19H,3,6,11H2,(H,26,28)/t18-,19-,22-/m0/s1
InChIKeyGVFCVKJEBKJRLU-IPJJNNNSSA-N
MW388.86 g/mol
LogP3.78
Rot. Bonds1

About (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile

(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile (PubChem CID 101474693) has the molecular formula C22H17ClN4O and a molecular weight of 388.86 g/mol. Its IUPAC name is (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile.

Molecular Properties

Compound Name(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
PubChem CID101474693
Molecular FormulaC22H17ClN4O
Molecular Weight388.86 g/mol
Exact Mass388.11
IUPAC Name(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
SMILESN#CC1(C#N)[C@@H]2CCCN2[C@@H](c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H17ClN4O/c23-15-9-7-14(8-10-15)19-22(16-4-1-2-5-17(16)26-20(22)28)21(12-24,13-25)18-6-3-11-27(18)19/h1-2,4-5,7-10,18-19H,3,6,11H2,(H,26,28)/t18-,19-,22-/m0/s1
InChIKeyGVFCVKJEBKJRLU-IPJJNNNSSA-N
XLogP3.78
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile with MolForge

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Related Compounds

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(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
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CID 177450841
CID 177450841
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
CID 122212129
CID 122212129
(3'aS,8'aS,8'bR)-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 10894816
CID 4910196
CID 4910196
ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
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(2S)-2-[(3S)-3-(2-aminoethyl)-2-oxo-1H-indol-3-yl]piperidine-1-carbonitrile
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4'-(4-Chlorobenzoyl)-1'-methyl-dispiro[indole-3(2H),2'-pyrrolidine-3',3''(2''H)-indole]-2,2''-dione
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1'-(4-chlorobenzoyl)spiro[1H-indole-3,4'-piperidine]-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile?
The IUPAC name of (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) is (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile.
What is the SMILES notation for (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile?
The canonical SMILES for (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile is N#CC1(C#N)[C@@H]2CCCN2[C@@H](c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile?
The InChIKey is GVFCVKJEBKJRLU-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H17ClN4O/c23-15-9-7-14(8-10-15)19-22(16-4-1-2-5-17(16)26-20(22)28)21(12-24,13-25)18-6-3-11-27(18)19/h1-2,4-5,7-10,18-19H,3,6,11H2,(H,26,28)/t18-,19-,22-/m0/s1.
What are the key properties of (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile?
(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile has a molecular weight of 388.86 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile is sourced from PubChem (CID 101474693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).