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

C33H22Cl2N2O3 — CID 100847075

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

(2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 100847075) has the molecular formula C33H22Cl2N2O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is (2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 100847075
• Molecular Formula: C33H22Cl2N2O3
• Molecular Weight: 565.46 g/mol
• Exact Mass: 564.10
• IUPAC Name: (2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C33H22Cl2N2O3/c34-21-15-13-20(14-16-21)29(38)27-28(30(39)23-9-3-5-11-25(23)35)37-18-17-19-7-1-2-8-22(19)31(37)33(27)24-10-4-6-12-26(24)36-32(33)40/h1-18,27-28,31H,(H,36,40)/t27-,28+,31-,33+/m1/s1
• InChIKey: UZPCINOSVJYMKQ-CKPORNQBSA-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'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 100847075) is (2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(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'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12.

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

The InChIKey is UZPCINOSVJYMKQ-CKPORNQBSA-N. The full InChI is InChI=1S/C33H22Cl2N2O3/c34-21-15-13-20(14-16-21)29(38)27-28(30(39)23-9-3-5-11-25(23)35)37-18-17-19-7-1-2-8-22(19)31(37)33(27)24-10-4-6-12-26(24)36-32(33)40/h1-18,27-28,31H,(H,36,40)/t27-,28+,31-,33+/m1/s1.

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

(2'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(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'R,3R,3'S,10'bR)-3'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 100847075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).