(1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C32H25N3O3S — CID 124773523

About (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124773523) has the molecular formula C32H25N3O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-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)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124773523
• Molecular Formula: C32H25N3O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.16
• IUPAC Name: (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=C[C@@H]2N(c3ccc(C)cc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccccn1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C32H25N3O3S/c1-18-12-13-24-20(16-18)19(2)17-26-32(21-8-3-4-9-22(21)34-31(32)38)27(29(36)23-10-5-6-14-33-23)28(35(24)26)30(37)25-11-7-15-39-25/h3-17,26-28H,1-2H3,(H,34,38)/t26-,27-,28-,32+/m0/s1
• InChIKey: HWNDGFQPGNFMEN-BQUCCUTGSA-N
• XLogP: 5.70
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-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)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124773523) is (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-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)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-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)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=C[C@@H]2N(c3ccc(C)cc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccccn1)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is HWNDGFQPGNFMEN-BQUCCUTGSA-N. The full InChI is InChI=1S/C32H25N3O3S/c1-18-12-13-24-20(16-18)19(2)17-26-32(21-8-3-4-9-22(21)34-31(32)38)27(29(36)23-10-5-6-14-33-23)28(35(24)26)30(37)25-11-7-15-39-25/h3-17,26-28H,1-2H3,(H,34,38)/t26-,27-,28-,32+/m0/s1.

What are the key properties of (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 531.64 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3R,3'aS)-5',7'-dimethyl-2'-(pyridine-2-carbonyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124773523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).