(1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H24BrClN2O4 — CID 99660201

About (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 99660201) has the molecular formula C34H24BrClN2O4 and a molecular weight of 639.93 g/mol. Its IUPAC name is (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 99660201
• Molecular Formula: C34H24BrClN2O4
• Molecular Weight: 639.93 g/mol
• Exact Mass: 638.06
• IUPAC Name: (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(Br)cc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C34H24BrClN2O4/c1-42-24-14-8-19(9-15-24)31(39)29-30(32(40)20-6-11-22(35)12-7-20)38-27-16-13-23(36)18-21(27)10-17-28(38)34(29)25-4-2-3-5-26(25)37-33(34)41/h2-18,28-30H,1H3,(H,37,41)/t28-,29-,30-,34+/m1/s1
• InChIKey: JYSYPTLEMYYWLQ-JCUDBWTNSA-N
• XLogP: 6.97
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.93
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 99660201) is (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

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

The canonical SMILES for (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(Br)cc3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is JYSYPTLEMYYWLQ-JCUDBWTNSA-N. The full InChI is InChI=1S/C34H24BrClN2O4/c1-42-24-14-8-19(9-15-24)31(39)29-30(32(40)20-6-11-22(35)12-7-20)38-27-16-13-23(36)18-21(27)10-17-28(38)34(29)25-4-2-3-5-26(25)37-33(34)41/h2-18,28-30H,1H3,(H,37,41)/t28-,29-,30-,34+/m1/s1.

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

(1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 639.93 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'R,3S,3'aR)-1'-(4-bromobenzoyl)-7'-chloro-2'-(4-methoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 99660201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).