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

C33H21Cl3N2O3 — CID 100845858

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

(2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 100845858) has the molecular formula C33H21Cl3N2O3 and a molecular weight of 599.90 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 100845858
• Molecular Formula: C33H21Cl3N2O3
• Molecular Weight: 599.90 g/mol
• Exact Mass: 598.06
• IUPAC Name: (2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C33H21Cl3N2O3/c34-19-13-14-22(25(36)17-19)30(40)28-27(29(39)21-9-3-5-11-24(21)35)33(23-10-4-6-12-26(23)37-32(33)41)31-20-8-2-1-7-18(20)15-16-38(28)31/h1-17,27-28,31H,(H,37,41)/t27-,28+,31+,33-/m1/s1
• InChIKey: GWAFQTOMISFANZ-GYPIRZFJSA-N
• XLogP: 7.63
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 100845858) is (2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)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'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is GWAFQTOMISFANZ-GYPIRZFJSA-N. The full InChI is InChI=1S/C33H21Cl3N2O3/c34-19-13-14-22(25(36)17-19)30(40)28-27(29(39)21-9-3-5-11-24(21)35)33(23-10-4-6-12-26(23)37-32(33)41)31-20-8-2-1-7-18(20)15-16-38(28)31/h1-17,27-28,31H,(H,37,41)/t27-,28+,31+,33-/m1/s1.

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

(2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 599.90 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,10'bS)-2'-(2-chlorobenzoyl)-3'-(2,4-dichlorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 100845858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).