(1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H22BrClN2O3 — CID 98165886

About (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98165886) has the molecular formula C33H22BrClN2O3 and a molecular weight of 609.91 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98165886
• Molecular Formula: C33H22BrClN2O3
• Molecular Weight: 609.91 g/mol
• Exact Mass: 608.05
• IUPAC Name: (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C33H22BrClN2O3/c34-22-13-10-20(11-14-22)31(39)29-28(30(38)19-6-2-1-3-7-19)33(24-8-4-5-9-25(24)36-32(33)40)27-17-12-21-18-23(35)15-16-26(21)37(27)29/h1-18,27-29H,(H,36,40)/t27-,28+,29+,33+/m1/s1
• InChIKey: SOCBEHHGRIJZLH-GQPDOWDHSA-N
• XLogP: 6.96
• 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	609.91
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98165886) is (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12.

What is the InChIKey of (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is SOCBEHHGRIJZLH-GQPDOWDHSA-N. The full InChI is InChI=1S/C33H22BrClN2O3/c34-22-13-10-20(11-14-22)31(39)29-28(30(38)19-6-2-1-3-7-19)33(24-8-4-5-9-25(24)36-32(33)40)27-17-12-21-18-23(35)15-16-26(21)37(27)29/h1-18,27-29H,(H,36,40)/t27-,28+,29+,33+/m1/s1.

What are the key properties of (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 609.91 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3S,3'aR)-2'-benzoyl-1'-(4-bromobenzoyl)-7'-chlorospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98165886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).