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

C33H26N2O3S — CID 98199050

About (1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-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'-benzoyl-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98199050) has the molecular formula C33H26N2O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-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'-benzoyl-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98199050
• Molecular Formula: C33H26N2O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.17
• IUPAC Name: (1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-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)c1ccccc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H26N2O3S/c1-19-14-15-25-22(17-19)20(2)18-27-33(23-11-6-7-12-24(23)34-32(33)38)28(30(36)21-9-4-3-5-10-21)29(35(25)27)31(37)26-13-8-16-39-26/h3-18,27-29H,1-2H3,(H,34,38)/t27-,28-,29+,33-/m1/s1
• InChIKey: GEVDKQLPVVXEBG-NBJHOTSESA-N
• XLogP: 6.30
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-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'-benzoyl-5',7'-dimethyl-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98199050) is (1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-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'-benzoyl-5',7'-dimethyl-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'-benzoyl-5',7'-dimethyl-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)c1ccccc1)[C@]21C(=O)Nc2ccccc21.

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

The InChIKey is GEVDKQLPVVXEBG-NBJHOTSESA-N. The full InChI is InChI=1S/C33H26N2O3S/c1-19-14-15-25-22(17-19)20(2)18-27-33(23-11-6-7-12-24(23)34-32(33)38)28(30(36)21-9-4-3-5-10-21)29(35(25)27)31(37)26-13-8-16-39-26/h3-18,27-29H,1-2H3,(H,34,38)/t27-,28-,29+,33-/m1/s1.

What are the key properties of (1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-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'-benzoyl-5',7'-dimethyl-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 530.65 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aR)-2'-benzoyl-5',7'-dimethyl-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 98199050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).