2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H22BrN3O3 — CID 44663743

IUPAC2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccncc1)C1C(C(=O)c2ccc(Br)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12
InChIInChI=1S/C32H22BrN3O3/c33-22-12-9-20(10-13-22)29(37)27-28(30(38)21-15-17-34-18-16-21)36-25-8-4-1-5-19(25)11-14-26(36)32(27)23-6-2-3-7-24(23)35-31(32)39/h1-18,26-28H,(H,35,39)
InChIKeyOCINAPGXWIPVII-UHFFFAOYSA-N
MW576.45 g/mol
LogP5.70
Rot. Bonds4

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

2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 44663743) has the molecular formula C32H22BrN3O3 and a molecular weight of 576.45 g/mol. Its IUPAC name is 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID44663743
Molecular FormulaC32H22BrN3O3
Molecular Weight576.45 g/mol
Exact Mass575.08
IUPAC Name2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccncc1)C1C(C(=O)c2ccc(Br)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12
InChIInChI=1S/C32H22BrN3O3/c33-22-12-9-20(10-13-22)29(37)27-28(30(38)21-15-17-34-18-16-21)36-25-8-4-1-5-19(25)11-14-26(36)32(27)23-6-2-3-7-24(23)35-31(32)39/h1-18,26-28H,(H,35,39)
InChIKeyOCINAPGXWIPVII-UHFFFAOYSA-N
XLogP5.70
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1'S,2'R,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98165749
(1'S,2'R,3S,3'aS)-1'-(4-bromobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100864461
(1'S,2'R,3S,3'aS)-1'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100845522
(1'R,2'S,3R,3'aS)-1'-(4-bromobenzoyl)-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100877641
(1'R,2'R,3S,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 162970355
(1'S,2'R,3R,3'aR)-1'-(4-nitrobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6589148
(1'R,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98451464
(1'S,2'R,3S,3'aS)-1'-(4-bromobenzoyl)-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124792862
(1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 125432845
(1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6588901
1'-(4-bromobenzoyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 75120821
(1'S,2'S,3R,3'aR)-2'-(4-bromobenzoyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100824386

Frequently Asked Questions

What is the IUPAC name of 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 44663743) is 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccncc1)C1C(C(=O)c2ccc(Br)cc2)C2(C(=O)Nc3ccccc32)C2C=Cc3ccccc3N12.
What is the InChIKey of 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is OCINAPGXWIPVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN3O3/c33-22-12-9-20(10-13-22)29(37)27-28(30(38)21-15-17-34-18-16-21)36-25-8-4-1-5-19(25)11-14-26(36)32(27)23-6-2-3-7-24(23)35-31(32)39/h1-18,26-28H,(H,35,39).
What are the key properties of 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 576.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-bromobenzoyl)-1'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 44663743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).