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

C36H29FN2O3 — CID 100874427

About (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100874427) has the molecular formula C36H29FN2O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)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'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100874427
• Molecular Formula: C36H29FN2O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.22
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)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)c1ccc(C)cc1)[C@H](C(=O)c1ccc(F)cc1)[C@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C36H29FN2O3/c1-20-8-11-24(12-9-20)34(41)32-31(33(40)23-13-15-25(37)16-14-23)36(27-6-4-5-7-28(27)38-35(36)42)30-19-22(3)26-18-21(2)10-17-29(26)39(30)32/h4-19,30-32H,1-3H3,(H,38,42)/t30-,31+,32-,36+/m0/s1
• InChIKey: OMWRNGACGBMPBK-BSYZOHBLSA-N
• XLogP: 6.69
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)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'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100874427) is (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)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'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)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'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)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)c1ccc(C)cc1)[C@H](C(=O)c1ccc(F)cc1)[C@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is OMWRNGACGBMPBK-BSYZOHBLSA-N. The full InChI is InChI=1S/C36H29FN2O3/c1-20-8-11-24(12-9-20)34(41)32-31(33(40)23-13-15-25(37)16-14-23)36(27-6-4-5-7-28(27)38-35(36)42)30-19-22(3)26-18-21(2)10-17-29(26)39(30)32/h4-19,30-32H,1-3H3,(H,38,42)/t30-,31+,32-,36+/m0/s1.

What are the key properties of (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 556.64 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aS)-2'-(4-fluorobenzoyl)-5',7'-dimethyl-1'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100874427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).