3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H22BrClN2O3 — CID 75120829

IUPAC3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccccc1)C1C2C=Cc3cc(Cl)ccc3N2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C33H22BrClN2O3/c34-22-13-10-20(11-14-22)30(39)31-33(24-8-4-5-9-25(24)36-32(33)40)28(29(38)19-6-2-1-3-7-19)27-16-12-21-18-23(35)15-17-26(21)37(27)31/h1-18,27-28,31H,(H,36,40)
InChIKeyHNGWWLCCFXHEMN-UHFFFAOYSA-N
MW609.91 g/mol
LogP6.96
Rot. Bonds4

About 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 75120829) has the molecular formula C33H22BrClN2O3 and a molecular weight of 609.91 g/mol. Its IUPAC name is 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

Compound Name3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
PubChem CID75120829
Molecular FormulaC33H22BrClN2O3
Molecular Weight609.91 g/mol
Exact Mass608.05
IUPAC Name3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
SMILESO=C(c1ccccc1)C1C2C=Cc3cc(Cl)ccc3N2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C33H22BrClN2O3/c34-22-13-10-20(11-14-22)30(39)31-33(24-8-4-5-9-25(24)36-32(33)40)28(29(38)19-6-2-1-3-7-19)27-16-12-21-18-23(35)15-17-26(21)37(27)31/h1-18,27-28,31H,(H,36,40)
InChIKeyHNGWWLCCFXHEMN-UHFFFAOYSA-N
XLogP6.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.91
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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'aR)-1',3'-bis(4-bromobenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99664630
(1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98165886
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,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 99660201
(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'-benzoyl-7'-chloro-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4532286
(1'R,2'R,3R,3'aR)-1'-benzoyl-7'-chloro-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98378991
(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
(1'S,2'R,3S,3'aR)-2'-benzoyl-7'-chloro-1'-(2,2-dimethylpropanoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124773832
(1'R,2'S,3S,3'aR)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98326696
(1'S,2'R,3R,3'aR)-1'-acetyl-2'-(4-bromobenzoyl)-7'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6586681

Frequently Asked Questions

What is the IUPAC name of 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The IUPAC name of 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 75120829) is 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.
What is the SMILES notation for 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The canonical SMILES for 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1)C1C2C=Cc3cc(Cl)ccc3N2C(C(=O)c2ccc(Br)cc2)C12C(=O)Nc1ccccc12.
What is the InChIKey of 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
The InChIKey is HNGWWLCCFXHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrClN2O3/c34-22-13-10-20(11-14-22)30(39)31-33(24-8-4-5-9-25(24)36-32(33)40)28(29(38)19-6-2-1-3-7-19)27-16-12-21-18-23(35)15-17-26(21)37(27)31/h1-18,27-28,31H,(H,36,40).
What are the key properties of 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?
3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 609.91 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 75120829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).