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

C33H25N3O3 — CID 40908216

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

(1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 40908216) has the molecular formula C33H25N3O3 and a molecular weight of 511.58 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)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'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 40908216
• Molecular Formula: C33H25N3O3
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.19
• IUPAC Name: (1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)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)c1ccncc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H25N3O3/c1-20-19-27-33(24-12-6-7-13-25(24)35-32(33)39)28(30(37)22-15-17-34-18-16-22)29(31(38)21-9-3-2-4-10-21)36(27)26-14-8-5-11-23(20)26/h2-19,27-29H,1H3,(H,35,39)/t27-,28+,29-,33-/m1/s1
• InChIKey: MTZZNIYUKBMWAH-VGBJTSDXSA-N
• XLogP: 5.33
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)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'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 40908216) is (1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)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'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)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'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)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)c1ccncc1)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is MTZZNIYUKBMWAH-VGBJTSDXSA-N. The full InChI is InChI=1S/C33H25N3O3/c1-20-19-27-33(24-12-6-7-13-25(24)35-32(33)39)28(30(37)22-15-17-34-18-16-22)29(31(38)21-9-3-2-4-10-21)36(27)26-14-8-5-11-23(20)26/h2-19,27-29H,1H3,(H,35,39)/t27-,28+,29-,33-/m1/s1.

What are the key properties of (1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 511.58 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 40908216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).