(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

C36H30N2O6 — CID 98309751

About (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

(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 (PubChem CID 98309751) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98309751
• Molecular Formula: C36H30N2O6
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.21
• IUPAC Name: (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
• SMILES: COc1ccc(C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(=O)c3ccc(OC)c(OC)c3)[C@@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C36H30N2O6/c1-42-24-16-12-22(13-17-24)32(39)31-28-18-14-21-8-4-7-11-27(21)38(28)34(33(40)23-15-19-29(43-2)30(20-23)44-3)36(31)25-9-5-6-10-26(25)37-35(36)41/h4-20,28,31,34H,1-3H3,(H,37,41)/t28-,31+,34-,36-/m0/s1
• InChIKey: DYAQFRFUTMIUSH-OXWXUPAUSA-N
• XLogP: 5.57
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(=O)c3ccc(OC)c(OC)c3)[C@@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (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?

The InChIKey is DYAQFRFUTMIUSH-OXWXUPAUSA-N. The full InChI is InChI=1S/C36H30N2O6/c1-42-24-16-12-22(13-17-24)32(39)31-28-18-14-21-8-4-7-11-27(21)38(28)34(33(40)23-15-19-29(43-2)30(20-23)44-3)36(31)25-9-5-6-10-26(25)37-35(36)41/h4-20,28,31,34H,1-3H3,(H,37,41)/t28-,31+,34-,36-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 586.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 98309751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).