(1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H25FN2O4 — CID 100904139

About (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100904139) has the molecular formula C34H25FN2O4 and a molecular weight of 544.58 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100904139
• Molecular Formula: C34H25FN2O4
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.18
• IUPAC Name: (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F
• InChI: InChI=1S/C34H25FN2O4/c1-41-27-17-15-22(19-24(27)35)31(38)29-30(32(39)21-10-3-2-4-11-21)37-26-14-8-5-9-20(26)16-18-28(37)34(29)23-12-6-7-13-25(23)36-33(34)40/h2-19,28-30H,1H3,(H,36,40)/t28-,29-,30+,34+/m0/s1
• InChIKey: MKENUHHZCJRNDK-CLWMVSBGSA-N
• XLogP: 5.69
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100904139) is (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1F.

What is the InChIKey of (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is MKENUHHZCJRNDK-CLWMVSBGSA-N. The full InChI is InChI=1S/C34H25FN2O4/c1-41-27-17-15-22(19-24(27)35)31(38)29-30(32(39)21-10-3-2-4-11-21)37-26-14-8-5-9-20(26)16-18-28(37)34(29)23-12-6-7-13-25(23)36-33(34)40/h2-19,28-30H,1H3,(H,36,40)/t28-,29-,30+,34+/m0/s1.

What are the key properties of (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 544.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aS)-1'-benzoyl-2'-(3-fluoro-4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100904139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).