(1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H22Cl2N2O3 — CID 98693276

About (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98693276) has the molecular formula C33H22Cl2N2O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98693276
• Molecular Formula: C33H22Cl2N2O3
• Molecular Weight: 565.46 g/mol
• Exact Mass: 564.10
• IUPAC Name: (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C33H22Cl2N2O3/c34-21-16-13-20(14-17-21)30(38)28-29(31(39)22-8-2-4-10-24(22)35)37-26-12-6-1-7-19(26)15-18-27(37)33(28)23-9-3-5-11-25(23)36-32(33)40/h1-18,27-29H,(H,36,40)/t27-,28-,29+,33+/m1/s1
• InChIKey: MFWGOBFMRZIOLG-YGGCMVMVSA-N
• XLogP: 6.85
• 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	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98693276) is (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

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

The canonical SMILES for (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

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

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

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

(1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 565.46 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aR)-1'-(2-chlorobenzoyl)-2'-(4-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98693276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).