(3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione

C26H21N3O4 — CID 139237500

IUPAC(3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione
SMILESCCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1
InChIInChI=1S/C26H21N3O4/c1-2-16-12-14-17(15-13-16)28-23(30)21-22(24(28)31)33-29(18-8-4-3-5-9-18)26(21)19-10-6-7-11-20(19)27-25(26)32/h3-15,21-22H,2H2,1H3,(H,27,32)/t21-,22+,26-/m1/s1
InChIKeyBAHKOLLCGOVLKT-TVZXLZGTSA-N
MW439.47 g/mol
LogP3.41
Rot. Bonds3

About (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione

(3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione (PubChem CID 139237500) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione.

Molecular Properties

Compound Name(3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione
PubChem CID139237500
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name(3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione
SMILESCCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1
InChIInChI=1S/C26H21N3O4/c1-2-16-12-14-17(15-13-16)28-23(30)21-22(24(28)31)33-29(18-8-4-3-5-9-18)26(21)19-10-6-7-11-20(19)27-25(26)32/h3-15,21-22H,2H2,1H3,(H,27,32)/t21-,22+,26-/m1/s1
InChIKeyBAHKOLLCGOVLKT-TVZXLZGTSA-N
XLogP3.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3'aR,8'aR,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51434290
(3S,3'aR,8'bS)-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 101361956
2'-(4-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3728398
(1S,3S,3aS,6aS)-1-methyl-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7506233
(3S,3'aR,8'aS,8'bS)-5-ethyl-2'-phenylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione
CID 7662046
6,9,11,14-tetraphenyl-3,17-dioxa-1,2,6,14-tetrazapentacyclo[9.6.0.02,9.04,8.012,16]heptadecane-5,7,10,13,15-pentone
CID 101479894
(3S,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124769541
(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7347176
(3S,3aR,6aR)-3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349710
(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586799
5-methoxy-2'-methyl-5'-phenylspiro[1H-indole-3,3'-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
CID 56970565
(3S,3aS,6aR)-3-(2,4-dichlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354502

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione?
The IUPAC name of (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione (CID 139237500) is (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione.
What is the SMILES notation for (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione?
The canonical SMILES for (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione is CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1.
What is the InChIKey of (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione?
The InChIKey is BAHKOLLCGOVLKT-TVZXLZGTSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-2-16-12-14-17(15-13-16)28-23(30)21-22(24(28)31)33-29(18-8-4-3-5-9-18)26(21)19-10-6-7-11-20(19)27-25(26)32/h3-15,21-22H,2H2,1H3,(H,27,32)/t21-,22+,26-/m1/s1.
What are the key properties of (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione?
(3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione has a molecular weight of 439.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,6'aS)-5'-(4-ethylphenyl)-2'-phenylspiro[1H-indole-3,3'-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole]-2,4',6'-trione is sourced from PubChem (CID 139237500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).