(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

C35H28N2O5 — CID 98309890

IUPAC(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
SMILESCOc1ccc(C(=O)[C@@H]2N3c4ccccc4C=C[C@H]3[C@H](C(=O)c3ccc(OC)cc3)[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C35H28N2O5/c1-41-24-16-11-22(12-17-24)31(38)30-29-20-15-21-7-3-6-10-28(21)37(29)33(32(39)23-13-18-25(42-2)19-14-23)35(30)26-8-4-5-9-27(26)36-34(35)40/h3-20,29-30,33H,1-2H3,(H,36,40)/t29-,30+,33-,35-/m0/s1
InChIKeyNAXXSAJYOUFLQE-JXFTZBDYSA-N
MW556.62 g/mol
LogP5.56
Rot. Bonds6

About (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

(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 (PubChem CID 98309890) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98309890
Molecular FormulaC35H28N2O5
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name(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
SMILESCOc1ccc(C(=O)[C@@H]2N3c4ccccc4C=C[C@H]3[C@H](C(=O)c3ccc(OC)cc3)[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C35H28N2O5/c1-41-24-16-11-22(12-17-24)31(38)30-29-20-15-21-7-3-6-10-28(21)37(29)33(32(39)23-13-18-25(42-2)19-14-23)35(30)26-8-4-5-9-27(26)36-34(35)40/h3-20,29-30,33H,1-2H3,(H,36,40)/t29-,30+,33-,35-/m0/s1
InChIKeyNAXXSAJYOUFLQE-JXFTZBDYSA-N
XLogP5.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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'R,2'S,3R,3'aS)-1',2'-bis(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 100874804
(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'-(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'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'R,2'S,3S,3'aS)-1'-(2-fluorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124774064
(1'R,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98451799
2'-(4-methoxybenzoyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4871585
benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 99660194
benzhydryl (1'R,2'S,3R,3'aS)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 99664712
(1'R,2'R,3S,3'aR)-1'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 6580517

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(=O)[C@@H]2N3c4ccccc4C=C[C@H]3[C@H](C(=O)c3ccc(OC)cc3)[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (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?
The InChIKey is NAXXSAJYOUFLQE-JXFTZBDYSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-24-16-11-22(12-17-24)31(38)30-29-20-15-21-7-3-6-10-28(21)37(29)33(32(39)23-13-18-25(42-2)19-14-23)35(30)26-8-4-5-9-27(26)36-34(35)40/h3-20,29-30,33H,1-2H3,(H,36,40)/t29-,30+,33-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.62 g/mol, XLogP of 5.56, 6 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'aS)-1',3'-bis(4-methoxybenzoyl)spiro[1H-indole-3,2'-3,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98309890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).