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

C32H22ClN3O3 — CID 6588901

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

(1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6588901) has the molecular formula C32H22ClN3O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-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'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6588901
• Molecular Formula: C32H22ClN3O3
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.13
• IUPAC Name: (1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C32H22ClN3O3/c33-23-10-4-2-8-21(23)30(38)28-27(29(37)20-15-17-34-18-16-20)32(22-9-3-5-11-24(22)35-31(32)39)26-14-13-19-7-1-6-12-25(19)36(26)28/h1-18,26-28H,(H,35,39)/t26-,27-,28+,32-/m1/s1
• InChIKey: YMMXKRPFGSYGFB-YSGXDJDMSA-N
• XLogP: 5.59
• 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	532.00
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-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'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6588901) is (1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-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'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-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'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccccc1Cl)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is YMMXKRPFGSYGFB-YSGXDJDMSA-N. The full InChI is InChI=1S/C32H22ClN3O3/c33-23-10-4-2-8-21(23)30(38)28-27(29(37)20-15-17-34-18-16-20)32(22-9-3-5-11-24(22)35-31(32)39)26-14-13-19-7-1-6-12-25(19)36(26)28/h1-18,26-28H,(H,35,39)/t26-,27-,28+,32-/m1/s1.

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

(1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-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 532.00 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aR)-1'-(2-chlorobenzoyl)-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 6588901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).