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

C33H24ClN3O3 — CID 124773634

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

(1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124773634) has the molecular formula C33H24ClN3O3 and a molecular weight of 546.03 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124773634
• Molecular Formula: C33H24ClN3O3
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.15
• IUPAC Name: (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-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)c1ccc(Cl)cc1)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H24ClN3O3/c1-19-17-27-33(24-9-3-4-10-25(24)36-32(33)40)28(30(38)21-7-6-16-35-18-21)29(31(39)20-12-14-22(34)15-13-20)37(27)26-11-5-2-8-23(19)26/h2-18,27-29H,1H3,(H,36,40)/t27-,28-,29-,33+/m0/s1
• InChIKey: KDEQXNNBOAYMTL-AGKKXDHOSA-N
• XLogP: 5.98
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124773634) is (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-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)c1ccc(Cl)cc1)[C@@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is KDEQXNNBOAYMTL-AGKKXDHOSA-N. The full InChI is InChI=1S/C33H24ClN3O3/c1-19-17-27-33(24-9-3-4-10-25(24)36-32(33)40)28(30(38)21-7-6-16-35-18-21)29(31(39)20-12-14-22(34)15-13-20)37(27)26-11-5-2-8-23(19)26/h2-18,27-29H,1H3,(H,36,40)/t27-,28-,29-,33+/m0/s1.

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

(1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 546.03 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aS)-1'-(4-chlorobenzoyl)-5'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124773634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).