(1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H27ClN2O5 — CID 124774381

About (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124774381) has the molecular formula C35H27ClN2O5 and a molecular weight of 591.06 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124774381
• Molecular Formula: C35H27ClN2O5
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.16
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C35H27ClN2O5/c1-42-23-14-16-28(43-2)24(19-23)33(40)30-31(32(39)20-8-4-3-5-9-20)38-27-15-13-22(36)18-21(27)12-17-29(38)35(30)25-10-6-7-11-26(25)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35-/m0/s1
• InChIKey: BJARPMGWMNIPRC-ZPNDBRHUSA-N
• XLogP: 6.21
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124774381) is (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)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'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(OC)c(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is BJARPMGWMNIPRC-ZPNDBRHUSA-N. The full InChI is InChI=1S/C35H27ClN2O5/c1-42-23-14-16-28(43-2)24(19-23)33(40)30-31(32(39)20-8-4-3-5-9-20)38-27-15-13-22(36)18-21(27)12-17-29(38)35(30)25-10-6-7-11-26(25)37-34(35)41/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35-/m0/s1.

What are the key properties of (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 591.06 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-benzoyl-7'-chloro-2'-(2,5-dimethoxybenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124774381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).