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

C37H32N2O3 — CID 100867898

About (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-(4-propylbenzoyl)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-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100867898) has the molecular formula C37H32N2O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-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,3R,3'aS)-1'-benzoyl-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100867898
• Molecular Formula: C37H32N2O3
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.24
• IUPAC Name: (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-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)c3ccccc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H32N2O3/c1-3-11-24-18-20-26(21-19-24)34(40)32-33(35(41)25-12-5-4-6-13-25)39-30-17-10-7-14-27(30)23(2)22-31(39)37(32)28-15-8-9-16-29(28)38-36(37)42/h4-10,12-22,31-33H,3,11H2,1-2H3,(H,38,42)/t31-,32-,33+,37+/m0/s1
• InChIKey: APXNXQBKHBFFJU-BEJGJRQXSA-N
• XLogP: 6.89
• 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	6.89
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-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,3R,3'aS)-1'-benzoyl-5'-methyl-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100867898) is (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-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,3R,3'aS)-1'-benzoyl-5'-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,3R,3'aS)-1'-benzoyl-5'-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)c3ccccc3)N3c4ccccc4C(C)=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is APXNXQBKHBFFJU-BEJGJRQXSA-N. The full InChI is InChI=1S/C37H32N2O3/c1-3-11-24-18-20-26(21-19-24)34(40)32-33(35(41)25-12-5-4-6-13-25)39-30-17-10-7-14-27(30)23(2)22-31(39)37(32)28-15-8-9-16-29(28)38-36(37)42/h4-10,12-22,31-33H,3,11H2,1-2H3,(H,38,42)/t31-,32-,33+,37+/m0/s1.

What are the key properties of (1'R,2'S,3R,3'aS)-1'-benzoyl-5'-methyl-2'-(4-propylbenzoyl)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-propylbenzoyl)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 6.89, 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-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100867898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).