(1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C38H34N2O3 — CID 6576519

About (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-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,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6576519) has the molecular formula C38H34N2O3 and a molecular weight of 566.70 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-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,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6576519
• Molecular Formula: C38H34N2O3
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.26
• IUPAC Name: (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C38H34N2O3/c1-23(2)21-25-17-19-27(20-18-25)35(41)33-34(36(42)26-11-5-4-6-12-26)40-31-16-10-7-13-28(31)24(3)22-32(40)38(33)29-14-8-9-15-30(29)39-37(38)43/h4-20,22-23,32-34H,21H2,1-3H3,(H,39,43)/t32-,33-,34+,38+/m0/s1
• InChIKey: QYLVZMIETVLXEO-OHVVKICRSA-N
• XLogP: 7.13
• 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	566.70
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-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,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6576519) is (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-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,3R,3'aS)-1'-benzoyl-5'-methyl-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,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccccc1)[C@@H](C(=O)c1ccc(CC(C)C)cc1)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is QYLVZMIETVLXEO-OHVVKICRSA-N. The full InChI is InChI=1S/C38H34N2O3/c1-23(2)21-25-17-19-27(20-18-25)35(41)33-34(36(42)26-11-5-4-6-12-26)40-31-16-10-7-13-28(31)24(3)22-32(40)38(33)29-14-8-9-15-30(29)39-37(38)43/h4-20,22-23,32-34H,21H2,1-3H3,(H,39,43)/t32-,33-,34+,38+/m0/s1.

What are the key properties of (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-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,3R,3'aS)-1'-benzoyl-5'-methyl-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 566.70 g/mol, XLogP of 7.13, 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,3R,3'aS)-1'-benzoyl-5'-methyl-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 6576519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).