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

C37H32N2O3 — CID 124823248

About (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]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-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124823248) has the molecular formula C37H32N2O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]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-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124823248
• Molecular Formula: C37H32N2O3
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.24
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H32N2O3/c1-23(2)22-24-16-18-27(19-17-24)34(40)32-33(35(41)26-11-4-3-5-12-26)39-30-15-9-6-10-25(30)20-21-31(39)37(32)28-13-7-8-14-29(28)38-36(37)42/h3-21,23,31-33H,22H2,1-2H3,(H,38,42)/t31-,32-,33+,37-/m0/s1
• InChIKey: PRZDKXSSSNBCCY-DQGIEBHESA-N
• XLogP: 6.74
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	6.74
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'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]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-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124823248) is (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]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-2'-[4-(2-methylpropyl)benzoyl]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-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is PRZDKXSSSNBCCY-DQGIEBHESA-N. The full InChI is InChI=1S/C37H32N2O3/c1-23(2)22-24-16-18-27(19-17-24)34(40)32-33(35(41)26-11-4-3-5-12-26)39-30-15-9-6-10-25(30)20-21-31(39)37(32)28-13-7-8-14-29(28)38-36(37)42/h3-21,23,31-33H,22H2,1-2H3,(H,38,42)/t31-,32-,33+,37-/m0/s1.

What are the key properties of (1'R,2'S,3S,3'aS)-1'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]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-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 552.67 g/mol, XLogP of 6.74, 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'-benzoyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124823248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).