(1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H30N2O3S — CID 124770414

About (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124770414) has the molecular formula C35H30N2O3S and a molecular weight of 558.70 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124770414
• Molecular Formula: C35H30N2O3S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.20
• IUPAC Name: (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H30N2O3S/c1-21(2)20-22-13-15-24(16-14-22)32(38)30-31(33(39)28-12-7-19-41-28)37-27-11-6-3-8-23(27)17-18-29(37)35(30)25-9-4-5-10-26(25)36-34(35)40/h3-19,21,29-31H,20H2,1-2H3,(H,36,40)/t29-,30-,31+,35-/m0/s1
• InChIKey: RCTOPHZWRMEQHQ-ZPNDBRHUSA-N
• XLogP: 6.80
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124770414) is (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is RCTOPHZWRMEQHQ-ZPNDBRHUSA-N. The full InChI is InChI=1S/C35H30N2O3S/c1-21(2)20-22-13-15-24(16-14-22)32(38)30-31(33(39)28-12-7-19-41-28)37-27-11-6-3-8-23(27)17-18-29(37)35(30)25-9-4-5-10-26(25)36-34(35)40/h3-19,21,29-31H,20H2,1-2H3,(H,36,40)/t29-,30-,31+,35-/m0/s1.

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

(1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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 558.70 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-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 124770414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).