2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H22FN3O5 — CID 4921788

IUPAC2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C1C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12
InChIInChI=1S/C33H22FN3O5/c34-22-14-9-20(10-15-22)30(38)28-29(31(39)21-11-16-23(17-12-21)37(41)42)36-26-8-4-1-5-19(26)13-18-27(36)33(28)24-6-2-3-7-25(24)35-32(33)40/h1-18,27-29H,(H,35,40)
InChIKeyIODFOBPZJQDETA-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.59
Rot. Bonds5

About 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4921788) has the molecular formula C33H22FN3O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID4921788
Molecular FormulaC33H22FN3O5
Molecular Weight559.55 g/mol
Exact Mass559.15
IUPAC Name2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C1C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12
InChIInChI=1S/C33H22FN3O5/c34-22-14-9-20(10-15-22)30(38)28-29(31(39)21-11-16-23(17-12-21)37(41)42)36-26-8-4-1-5-19(26)13-18-27(36)33(28)24-6-2-3-7-25(24)35-32(33)40/h1-18,27-29H,(H,35,40)
InChIKeyIODFOBPZJQDETA-UHFFFAOYSA-N
XLogP5.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.59
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

(1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 12004623
(1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-7'-fluorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 12004633
(2'S,3S,3'S,10'bR)-2'-benzoyl-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 12005683
(1'S,2'S,3R,3a'R)-1'-acetyl-7'-fluoro-2'-(4-propylbenzoyl)-2',3a'-dihydro-1'H-spiro[indoline-3,3'-pyrrolo[1,2-a]quinolin]-2-one
CID 16188100
(1S,2S,3S,10bR)-3-benzoyl-2-(4-fluorobenzoyl)spiro[3,10b-dihydro-2H-pyrrol[2,1-a]isoquinoline-1,3''-indoline]-2''-one
CID 15944915
(1'S,2'S,3R,3a'R)-1'-acetyl-7'-fluoro-2'-(4-fluorobenzoyl)-2',3a'-dihydro-1'H-spiro[indoline-3,3'-pyrrolo[1,2-a]quinolin]-2-one
CID 16189646
CID 76335988
CID 76335988
CID 90655341
CID 90655341
CID 90655346
CID 90655346
CID 25108289
CID 25108289
CID 25147567
CID 25147567
CID 90655342
CID 90655342

Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4921788) is 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccc([N+](=O)[O-])cc1)C1C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12.
What is the InChIKey of 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is IODFOBPZJQDETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22FN3O5/c34-22-14-9-20(10-15-22)30(38)28-29(31(39)21-11-16-23(17-12-21)37(41)42)36-26-8-4-1-5-19(26)13-18-27(36)33(28)24-6-2-3-7-25(24)35-32(33)40/h1-18,27-29H,(H,35,40).
What are the key properties of 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 559.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-fluorobenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4921788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).