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

C33H22Cl2N2O3 — CID 98454374

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

(2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454374) has the molecular formula C33H22Cl2N2O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454374
• Molecular Formula: C33H22Cl2N2O3
• Molecular Weight: 565.46 g/mol
• Exact Mass: 564.10
• IUPAC Name: (2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H22Cl2N2O3/c34-22-13-9-20(10-14-22)29(38)27-28(30(39)21-11-15-23(35)16-12-21)37-18-17-19-5-1-2-6-24(19)31(37)33(27)25-7-3-4-8-26(25)36-32(33)40/h1-18,27-28,31H,(H,36,40)/t27-,28+,31+,33+/m0/s1
• InChIKey: SGVWOOUXZZGSKK-PBNWVGGGSA-N
• XLogP: 6.98
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454374) is (2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

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

The canonical SMILES for (2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12.

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

The InChIKey is SGVWOOUXZZGSKK-PBNWVGGGSA-N. The full InChI is InChI=1S/C33H22Cl2N2O3/c34-22-13-9-20(10-14-22)29(38)27-28(30(39)21-11-15-23(35)16-12-21)37-18-17-19-5-1-2-6-24(19)31(37)33(27)25-7-3-4-8-26(25)36-32(33)40/h1-18,27-28,31H,(H,36,40)/t27-,28+,31+,33+/m0/s1.

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

(2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 565.46 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bR)-2',3'-bis(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98454374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).