(2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C35H26N2O6 — CID 98513217

About (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98513217) has the molecular formula C35H26N2O6 and a molecular weight of 570.60 g/mol. Its IUPAC name is (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98513217
• Molecular Formula: C35H26N2O6
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.18
• IUPAC Name: (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C35H26N2O6/c1-41-23-9-6-8-21(17-23)31(38)29-30(32(39)22-13-14-27-28(18-22)43-19-42-27)37-16-15-20-7-2-3-10-24(20)33(37)35(29)25-11-4-5-12-26(25)36-34(35)40/h2-18,29-30,33H,19H2,1H3,(H,36,40)/t29-,30-,33-,35-/m1/s1
• InChIKey: VHSJHNMGXXIYGX-GYEXEWKGSA-N
• XLogP: 5.41
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98513217) is (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1cccc(C(=O)[C@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is VHSJHNMGXXIYGX-GYEXEWKGSA-N. The full InChI is InChI=1S/C35H26N2O6/c1-41-23-9-6-8-21(17-23)31(38)29-30(32(39)22-13-14-27-28(18-22)43-19-42-27)37-16-15-20-7-2-3-10-24(20)33(37)35(29)25-11-4-5-12-26(25)36-34(35)40/h2-18,29-30,33H,19H2,1H3,(H,36,40)/t29-,30-,33-,35-/m1/s1.

What are the key properties of (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 570.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98513217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).