7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C26H22N4O4 — CID 44667445

IUPAC7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1cccnc1)C1C(c2cccc([N+](=O)[O-])c2)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C26H22N4O4/c31-24(17-7-4-12-27-15-17)23-22(16-6-3-8-18(14-16)30(33)34)21-11-5-13-29(21)26(23)19-9-1-2-10-20(19)28-25(26)32/h1-4,6-10,12,14-15,21-23H,5,11,13H2,(H,28,32)
InChIKeySDLRNEKMDVIMAG-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.90
Rot. Bonds4

About 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 44667445) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
PubChem CID44667445
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
SMILESO=C(c1cccnc1)C1C(c2cccc([N+](=O)[O-])c2)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C26H22N4O4/c31-24(17-7-4-12-27-15-17)23-22(16-6-3-8-18(14-16)30(33)34)21-11-5-13-29(21)26(23)19-9-1-2-10-20(19)28-25(26)32/h1-4,6-10,12,14-15,21-23H,5,11,13H2,(H,28,32)
InChIKeySDLRNEKMDVIMAG-UHFFFAOYSA-N
XLogP3.90
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3-nitrophenyl)-6-(pyridine-4-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 44666745
(5S,6R,7R,8R)-7-(3-nitrophenyl)-6-(pyridine-4-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 40893248
(5R,6R,7S,8S)-6-(1,3-benzodioxole-5-carbonyl)-7-(3-nitrophenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 27532061
(3R,3'R,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 26884506
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
(3S,6'S,7'S,7'aS)-6'-(4-fluorobenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40893043
(3R,6'R,7'R,7'aR)-6'-(4-methylbenzoyl)-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 93117741
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732412
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304
6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
(3R,3'R,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 98693987
(3S,6'R,7'S,7'aS)-6'-benzoyl-5-methyl-7'-(3-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 40819305

Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The IUPAC name of 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 44667445) is 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.
What is the SMILES notation for 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The canonical SMILES for 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is O=C(c1cccnc1)C1C(c2cccc([N+](=O)[O-])c2)C2CCCN2C12C(=O)Nc1ccccc12.
What is the InChIKey of 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
The InChIKey is SDLRNEKMDVIMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-24(17-7-4-12-27-15-17)23-22(16-6-3-8-18(14-16)30(33)34)21-11-5-13-29(21)26(23)19-9-1-2-10-20(19)28-25(26)32/h1-4,6-10,12,14-15,21-23H,5,11,13H2,(H,28,32).
What are the key properties of 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?
7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 454.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-6-(pyridine-3-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 44667445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).