(1'S,2'S,3S,3'aR)-5',7'-dimethyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H28N2O3S — CID 98198478

About (1'S,2'S,3S,3'aR)-5',7'-dimethyl-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,3S,3'aR)-5',7'-dimethyl-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 98198478) has the molecular formula C34H28N2O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aR)-5',7'-dimethyl-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,3S,3'aR)-5',7'-dimethyl-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: 98198478
• Molecular Formula: C34H28N2O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.18
• IUPAC Name: (1'S,2'S,3S,3'aR)-5',7'-dimethyl-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(c3ccc(C)cc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(C)cc1)[C@@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H28N2O3S/c1-19-10-13-22(14-11-19)31(37)29-30(32(38)27-9-6-16-40-27)36-26-15-12-20(2)17-23(26)21(3)18-28(36)34(29)24-7-4-5-8-25(24)35-33(34)39/h4-18,28-30H,1-3H3,(H,35,39)/t28-,29+,30+,34+/m1/s1
• InChIKey: GXTWKOGLUZIUQJ-JUQCDRLLSA-N
• XLogP: 6.61
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3S,3'aR)-5',7'-dimethyl-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,3S,3'aR)-5',7'-dimethyl-2'-(4-methylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98198478) is (1'S,2'S,3S,3'aR)-5',7'-dimethyl-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,3S,3'aR)-5',7'-dimethyl-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,3S,3'aR)-5',7'-dimethyl-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(c3ccc(C)cc31)[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,3S,3'aR)-5',7'-dimethyl-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 GXTWKOGLUZIUQJ-JUQCDRLLSA-N. The full InChI is InChI=1S/C34H28N2O3S/c1-19-10-13-22(14-11-19)31(37)29-30(32(38)27-9-6-16-40-27)36-26-15-12-20(2)17-23(26)21(3)18-28(36)34(29)24-7-4-5-8-25(24)35-33(34)39/h4-18,28-30H,1-3H3,(H,35,39)/t28-,29+,30+,34+/m1/s1.

What are the key properties of (1'S,2'S,3S,3'aR)-5',7'-dimethyl-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,3S,3'aR)-5',7'-dimethyl-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 544.68 g/mol, XLogP of 6.61, 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,3S,3'aR)-5',7'-dimethyl-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 98198478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).