(1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H28N2O5 — CID 100845340

About (1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100845340) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)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'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100845340
• Molecular Formula: C35H28N2O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.20
• IUPAC Name: (1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C35H28N2O5/c1-41-23-17-18-28(42-2)24(20-23)33(39)30-31(32(38)22-11-4-3-5-12-22)37-27-15-9-6-10-21(27)16-19-29(37)35(30)25-13-7-8-14-26(25)36-34(35)40/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31-,35-/m1/s1
• InChIKey: FILYFYWFWWISAT-UIUKDCGCSA-N
• XLogP: 5.56
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)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'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100845340) is (1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)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'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)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'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is FILYFYWFWWISAT-UIUKDCGCSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-23-17-18-28(42-2)24(20-23)33(39)30-31(32(38)22-11-4-3-5-12-22)37-27-15-9-6-10-21(27)16-19-29(37)35(30)25-13-7-8-14-26(25)36-34(35)40/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31-,35-/m1/s1.

What are the key properties of (1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-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,2'S,3R,3'aR)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100845340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).