(2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C35H26N2O5 — CID 98511865

About (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)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'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98511865) has the molecular formula C35H26N2O5 and a molecular weight of 554.60 g/mol. Its IUPAC name is (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)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'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98511865
• Molecular Formula: C35H26N2O5
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.18
• IUPAC Name: (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H26N2O5/c1-20-10-12-22(13-11-20)31(38)29-30(32(39)23-14-15-27-28(18-23)42-19-41-27)37-17-16-21-6-2-3-7-24(21)33(37)35(29)25-8-4-5-9-26(25)36-34(35)40/h2-18,29-30,33H,19H2,1H3,(H,36,40)/t29-,30-,33-,35-/m1/s1
• InChIKey: MWZFSCHTCJGNKI-GYEXEWKGSA-N
• XLogP: 5.71
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)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'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98511865) is (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)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'-(4-methylbenzoyl)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'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (2'R,3S,3'R,10'bR)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is MWZFSCHTCJGNKI-GYEXEWKGSA-N. The full InChI is InChI=1S/C35H26N2O5/c1-20-10-12-22(13-11-20)31(38)29-30(32(39)23-14-15-27-28(18-23)42-19-41-27)37-17-16-21-6-2-3-7-24(21)33(37)35(29)25-8-4-5-9-26(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'-(4-methylbenzoyl)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'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 554.60 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98511865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).