(1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C26H19ClN2O3S — CID 124773986

About (1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124773986) has the molecular formula C26H19ClN2O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(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,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124773986
• Molecular Formula: C26H19ClN2O3S
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.08
• IUPAC Name: (1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C26H19ClN2O3S/c1-14(30)23-22(24(31)20-7-4-12-33-20)26(17-5-2-3-6-18(17)28-25(26)32)21-11-8-15-13-16(27)9-10-19(15)29(21)23/h2-13,21-23H,1H3,(H,28,32)/t21-,22-,23-,26+/m1/s1
• InChIKey: TWRMAQGRZFHYQW-FCBCXNLDSA-N
• XLogP: 4.96
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(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,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124773986) is (1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(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,3S,3'aR)-1'-acetyl-7'-chloro-2'-(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,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12.

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

The InChIKey is TWRMAQGRZFHYQW-FCBCXNLDSA-N. The full InChI is InChI=1S/C26H19ClN2O3S/c1-14(30)23-22(24(31)20-7-4-12-33-20)26(17-5-2-3-6-18(17)28-25(26)32)21-11-8-15-13-16(27)9-10-19(15)29(21)23/h2-13,21-23H,1H3,(H,28,32)/t21-,22-,23-,26+/m1/s1.

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

(1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 474.97 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aR)-1'-acetyl-7'-chloro-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124773986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).