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

C27H22N2O3S — CID 124773556

About (1'S,2'R,3S,3'aR)-1'-acetyl-7'-methyl-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'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124773556) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1'-acetyl-7'-methyl-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'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124773556
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: (1'S,2'R,3S,3'aR)-1'-acetyl-7'-methyl-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(C)ccc3N12
• InChI: InChI=1S/C27H22N2O3S/c1-15-9-11-20-17(14-15)10-12-22-27(18-6-3-4-7-19(18)28-26(27)32)23(24(16(2)30)29(20)22)25(31)21-8-5-13-33-21/h3-14,22-24H,1-2H3,(H,28,32)/t22-,23-,24-,27+/m1/s1
• InChIKey: IMVYVTQUFREZRA-UDFVPUEDSA-N
• XLogP: 4.62
• 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	454.55
LogP ≤ 5	4.62
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'-methyl-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'-methyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124773556) is (1'S,2'R,3S,3'aR)-1'-acetyl-7'-methyl-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'-methyl-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'-methyl-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(C)ccc3N12.

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

The InChIKey is IMVYVTQUFREZRA-UDFVPUEDSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-15-9-11-20-17(14-15)10-12-22-27(18-6-3-4-7-19(18)28-26(27)32)23(24(16(2)30)29(20)22)25(31)21-8-5-13-33-21/h3-14,22-24H,1-2H3,(H,28,32)/t22-,23-,24-,27+/m1/s1.

What are the key properties of (1'S,2'R,3S,3'aR)-1'-acetyl-7'-methyl-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'-methyl-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 454.55 g/mol, XLogP of 4.62, 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'-methyl-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 124773556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).