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

C33H22Br2N2O3 — CID 99664630

IUPAC(1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccc(Br)cc1)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C33H22Br2N2O3/c34-22-14-9-20(10-15-22)29(38)28-27-18-13-19-5-1-4-8-26(19)37(27)31(30(39)21-11-16-23(35)17-12-21)33(28)24-6-2-3-7-25(24)36-32(33)40/h1-18,27-28,31H,(H,36,40)/t27-,28-,31+,33+/m1/s1
InChIKeyCUYBDIQLENYGBZ-KFOQYBEHSA-N
MW654.36 g/mol
LogP7.07
Rot. Bonds4

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

(1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 99664630) has the molecular formula C33H22Br2N2O3 and a molecular weight of 654.36 g/mol. Its IUPAC name is (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name(1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID99664630
Molecular FormulaC33H22Br2N2O3
Molecular Weight654.36 g/mol
Exact Mass652.00
IUPAC Name(1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccc(Br)cc1)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C33H22Br2N2O3/c34-22-14-9-20(10-15-22)29(38)28-27-18-13-19-5-1-4-8-26(19)37(27)31(30(39)21-11-16-23(35)17-12-21)33(28)24-6-2-3-7-25(24)36-32(33)40/h1-18,27-28,31H,(H,36,40)/t27-,28-,31+,33+/m1/s1
InChIKeyCUYBDIQLENYGBZ-KFOQYBEHSA-N
XLogP7.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.36
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one with MolForge

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Related Compounds

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'R,3R,3'R,3'aS)-1',3'-bis(4-methoxybenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98309890
3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 75120829
(1'R,3R,3'R,3'aR)-1'-acetyl-3'-benzoylspiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 51900842
(1'R,3R,3'R,3'aR)-3'-(1,3-benzodioxole-5-carbonyl)-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99663972
(1'R,3R,3'R,3'aS)-1'-(3,4-dimethoxybenzoyl)-3'-(4-methoxybenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98309751
(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,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,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
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
(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'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 (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 99664630) is (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccc(Br)cc1)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccc(Br)cc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is CUYBDIQLENYGBZ-KFOQYBEHSA-N. The full InChI is InChI=1S/C33H22Br2N2O3/c34-22-14-9-20(10-15-22)29(38)28-27-18-13-19-5-1-4-8-26(19)37(27)31(30(39)21-11-16-23(35)17-12-21)33(28)24-6-2-3-7-25(24)36-32(33)40/h1-18,27-28,31H,(H,36,40)/t27-,28-,31+,33+/m1/s1.
What are the key properties of (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
(1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 654.36 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R,3'R,3'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 99664630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).