(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C21H21N3O4 — CID 23643030

IUPAC(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCOc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C21H21N3O4/c1-28-14-10-8-13(9-11-14)18-19(24(26)27)17-7-4-12-23(17)21(18)15-5-2-3-6-16(15)22-20(21)25/h2-3,5-6,8-11,17-19H,4,7,12H2,1H3,(H,22,25)/t17-,18-,19+,21+/m1/s1
InChIKeyISRLUHSVUYFDMR-BNDYYXHWSA-N
MW379.42 g/mol
LogP2.75
Rot. Bonds3

About (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 23643030) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID23643030
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESCOc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C21H21N3O4/c1-28-14-10-8-13(9-11-14)18-19(24(26)27)17-7-4-12-23(17)21(18)15-5-2-3-6-16(15)22-20(21)25/h2-3,5-6,8-11,17-19H,4,7,12H2,1H3,(H,22,25)/t17-,18-,19+,21+/m1/s1
InChIKeyISRLUHSVUYFDMR-BNDYYXHWSA-N
XLogP2.75
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one with MolForge

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Related Compounds

(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
CID 139177650
2'-(4-methoxyphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4239743
CID 11060611
CID 11060611
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639
(3R,3'aR,8'aR,8'bS)-2'-butylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51555378
2'-(3,4-dimethoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5301416
(3S,3'aR,8'aR,8'bS)-5-methoxy-2'-(4-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98506785
(5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 139198916
(3S,3'aR,8'aS,8'bR)-2'-(4-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41020153
(3S,3'aS,8'aS,8'bS)-5-fluoro-2'-(4-methoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124762832

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 23643030) is (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is ISRLUHSVUYFDMR-BNDYYXHWSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-14-10-8-13(9-11-14)18-19(24(26)27)17-7-4-12-23(17)21(18)15-5-2-3-6-16(15)22-20(21)25/h2-3,5-6,8-11,17-19H,4,7,12H2,1H3,(H,22,25)/t17-,18-,19+,21+/m1/s1.
What are the key properties of (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 379.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 23643030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).