(1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C28H20N2O5 — CID 1422728

IUPAC(1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C28H20N2O5/c1-16(31)25-24(18-8-6-9-19(15-18)30(34)35)28(26(32)20-10-3-4-11-21(20)27(28)33)23-14-13-17-7-2-5-12-22(17)29(23)25/h2-15,23-25H,1H3/t23-,24+,25+/m0/s1
InChIKeyIDBSBQDPYUOEJN-ISJGIBHGSA-N
MW464.48 g/mol
LogP4.62
Rot. Bonds3

About (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 1422728) has the molecular formula C28H20N2O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
PubChem CID1422728
Molecular FormulaC28H20N2O5
Molecular Weight464.48 g/mol
Exact Mass464.14
IUPAC Name(1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C28H20N2O5/c1-16(31)25-24(18-8-6-9-19(15-18)30(34)35)28(26(32)20-10-3-4-11-21(20)27(28)33)23-14-13-17-7-2-5-12-22(17)29(23)25/h2-15,23-25H,1H3/t23-,24+,25+/m0/s1
InChIKeyIDBSBQDPYUOEJN-ISJGIBHGSA-N
XLogP4.62
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3aR)-1-benzoyl-8-methyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 124894402
(1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98456377
(1R,2R,3aR)-7-chloro-1-(2,2-dimethylpropanoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98156746
2-(4-bromophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 4921617
2-(4-fluorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3717142
(1R,2R,3aR)-1-acetyl-2-(3,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 40872328
(1R,2S,3aS)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100869105
(1S,2R,3aR)-2-(2-ethoxyphenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98456112
(1R,2R)-7-fluoro-1-(3-methoxybenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 46924462
1-acetyl-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3490311
(1S,2R,3aS)-2-(2,4-dichlorophenyl)-1-(3-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 100863948
1-(2-chlorobenzoyl)-2-(4-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 4977156

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The IUPAC name of (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 1422728) is (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.
What is the SMILES notation for (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The canonical SMILES for (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12.
What is the InChIKey of (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The InChIKey is IDBSBQDPYUOEJN-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H20N2O5/c1-16(31)25-24(18-8-6-9-19(15-18)30(34)35)28(26(32)20-10-3-4-11-21(20)27(28)33)23-14-13-17-7-2-5-12-22(17)29(23)25/h2-15,23-25H,1H3/t23-,24+,25+/m0/s1.
What are the key properties of (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
(1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 464.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS)-1-acetyl-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 1422728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).