(2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C36H30N2O6 — CID 98452205

About (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98452205) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98452205
• Molecular Formula: C36H30N2O6
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.21
• IUPAC Name: (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC
• InChI: InChI=1S/C36H30N2O6/c1-42-27-15-9-6-12-24(27)33(40)31-30(32(39)22-16-17-28(43-2)29(20-22)44-3)36(25-13-7-8-14-26(25)37-35(36)41)34-23-11-5-4-10-21(23)18-19-38(31)34/h4-20,30-31,34H,1-3H3,(H,37,41)/t30-,31-,34+,36-/m0/s1
• InChIKey: SJPVAXGBPOKESA-RFMPLWHVSA-N
• XLogP: 5.69
• 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	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98452205) is (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3OC)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC.

What is the InChIKey of (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is SJPVAXGBPOKESA-RFMPLWHVSA-N. The full InChI is InChI=1S/C36H30N2O6/c1-42-27-15-9-6-12-24(27)33(40)31-30(32(39)22-16-17-28(43-2)29(20-22)44-3)36(25-13-7-8-14-26(25)37-35(36)41)34-23-11-5-4-10-21(23)18-19-38(31)34/h4-20,30-31,34H,1-3H3,(H,37,41)/t30-,31-,34+,36-/m0/s1.

What are the key properties of (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 586.64 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'S,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(2-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98452205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).