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

C30H21N3O3S — CID 6589188

About (1'S,2'R,3R,3'aR)-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'R,3R,3'aR)-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 6589188) has the molecular formula C30H21N3O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-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'R,3R,3'aR)-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: 6589188
• Molecular Formula: C30H21N3O3S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.13
• IUPAC Name: (1'S,2'R,3R,3'aR)-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: O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C30H21N3O3S/c34-27(21-11-5-6-16-31-21)25-26(28(35)23-13-7-17-37-23)33-22-12-4-1-8-18(22)14-15-24(33)30(25)19-9-2-3-10-20(19)32-29(30)36/h1-17,24-26H,(H,32,36)/t24-,25-,26+,30-/m1/s1
• InChIKey: PGKSFOBXHNEJOC-CPBHOCDRSA-N
• XLogP: 5.00
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aR)-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'R,3R,3'aR)-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 6589188) is (1'S,2'R,3R,3'aR)-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'R,3R,3'aR)-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'R,3R,3'aR)-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 O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1'S,2'R,3R,3'aR)-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 PGKSFOBXHNEJOC-CPBHOCDRSA-N. The full InChI is InChI=1S/C30H21N3O3S/c34-27(21-11-5-6-16-31-21)25-26(28(35)23-13-7-17-37-23)33-22-12-4-1-8-18(22)14-15-24(33)30(25)19-9-2-3-10-20(19)32-29(30)36/h1-17,24-26H,(H,32,36)/t24-,25-,26+,30-/m1/s1.

What are the key properties of (1'S,2'R,3R,3'aR)-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'R,3R,3'aR)-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 503.58 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aR)-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 6589188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).