(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

C34H22BrClN2O5 — CID 99663972

IUPAC(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
SMILESO=C(c1ccc(Br)cc1)[C@@H]1N2c3ccc(Cl)cc3C=C[C@@H]2[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C34H22BrClN2O5/c35-21-9-5-18(6-10-21)31(40)32-34(23-3-1-2-4-24(23)37-33(34)41)29(30(39)20-8-14-27-28(16-20)43-17-42-27)26-12-7-19-15-22(36)11-13-25(19)38(26)32/h1-16,26,29,32H,17H2,(H,37,41)/t26-,29-,32+,34+/m1/s1
InChIKeyDOMFWLBEHQPHJX-YBUMRZEOSA-N
MW653.92 g/mol
LogP6.69
Rot. Bonds4

About (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

(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 (PubChem CID 99663972) has the molecular formula C34H22BrClN2O5 and a molecular weight of 653.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99663972
Molecular FormulaC34H22BrClN2O5
Molecular Weight653.92 g/mol
Exact Mass652.04
IUPAC Name(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
SMILESO=C(c1ccc(Br)cc1)[C@@H]1N2c3ccc(Cl)cc3C=C[C@@H]2[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C34H22BrClN2O5/c35-21-9-5-18(6-10-21)31(40)32-34(23-3-1-2-4-24(23)37-33(34)41)29(30(39)20-8-14-27-28(16-20)43-17-42-27)26-12-7-19-15-22(36)11-13-25(19)38(26)32/h1-16,26,29,32H,17H2,(H,37,41)/t26-,29-,32+,34+/m1/s1
InChIKeyDOMFWLBEHQPHJX-YBUMRZEOSA-N
XLogP6.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.92
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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',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'R,3R,3'aR)-1'-(1,3-benzodioxole-5-carbonyl)-2'-(4-bromobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98165723
(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
2'-(1,3-benzodioxole-5-carbonyl)-1'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4872225
[4-[2'-(1,3-benzodioxole-5-carbonyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
CID 4966579
(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'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100862822
(1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98456521
(1'R,2'S,3R,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-chlorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98382279

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccc(Br)cc1)[C@@H]1N2c3ccc(Cl)cc3C=C[C@@H]2[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (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?
The InChIKey is DOMFWLBEHQPHJX-YBUMRZEOSA-N. The full InChI is InChI=1S/C34H22BrClN2O5/c35-21-9-5-18(6-10-21)31(40)32-34(23-3-1-2-4-24(23)37-33(34)41)29(30(39)20-8-14-27-28(16-20)43-17-42-27)26-12-7-19-15-22(36)11-13-25(19)38(26)32/h1-16,26,29,32H,17H2,(H,37,41)/t26-,29-,32+,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 653.92 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99663972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).