(1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C37H31ClN2O3 — CID 124775150

About (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124775150) has the molecular formula C37H31ClN2O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)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'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124775150
• Molecular Formula: C37H31ClN2O3
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.20
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H31ClN2O3/c1-3-6-23-10-12-24(13-11-23)34(41)32-33(35(42)25-14-17-27(38)18-15-25)40-30-19-9-22(2)21-26(30)16-20-31(40)37(32)28-7-4-5-8-29(28)39-36(37)43/h4-5,7-21,31-33H,3,6H2,1-2H3,(H,39,43)/t31-,32-,33+,37-/m0/s1
• InChIKey: XLSAZBIXAVSVIE-DQGIEBHESA-N
• XLogP: 7.46
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)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'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124775150) is (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)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'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)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'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(C)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is XLSAZBIXAVSVIE-DQGIEBHESA-N. The full InChI is InChI=1S/C37H31ClN2O3/c1-3-6-23-10-12-24(13-11-23)34(41)32-33(35(42)25-14-17-27(38)18-15-25)40-30-19-9-22(2)21-26(30)16-20-31(40)37(32)28-7-4-5-8-29(28)39-36(37)43/h4-5,7-21,31-33H,3,6H2,1-2H3,(H,39,43)/t31-,32-,33+,37-/m0/s1.

What are the key properties of (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 587.12 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-(4-chlorobenzoyl)-7'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124775150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).