(1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H26N2O3S — CID 100886184

About (1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100886184) has the molecular formula C33H26N2O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is (1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100886184
• Molecular Formula: C33H26N2O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.17
• IUPAC Name: (1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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(c3ccccc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(C)cc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H26N2O3S/c1-19-13-15-21(16-14-19)30(36)28-29(31(37)26-12-7-17-39-26)35-25-11-6-3-8-22(25)20(2)18-27(35)33(28)23-9-4-5-10-24(23)34-32(33)38/h3-18,27-29H,1-2H3,(H,34,38)/t27-,28-,29-,33+/m0/s1
• InChIKey: GNARQZJKIVFXNO-AGKKXDHOSA-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'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100886184) is (1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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(c3ccccc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(C)cc1)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is GNARQZJKIVFXNO-AGKKXDHOSA-N. The full InChI is InChI=1S/C33H26N2O3S/c1-19-13-15-21(16-14-19)30(36)28-29(31(37)26-12-7-17-39-26)35-25-11-6-3-8-22(25)20(2)18-27(35)33(28)23-9-4-5-10-24(23)34-32(33)38/h3-18,27-29H,1-2H3,(H,34,38)/t27-,28-,29-,33+/m0/s1.

What are the key properties of (1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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'S,3R,3'aS)-5'-methyl-2'-(4-methylbenzoyl)-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 100886184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).