(1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H24ClFN2O3 — CID 100877049

About (1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100877049) has the molecular formula C34H24ClFN2O3 and a molecular weight of 563.03 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[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'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100877049
• Molecular Formula: C34H24ClFN2O3
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.15
• IUPAC Name: (1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[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)c1ccccc1Cl)[C@@H](C(=O)c1ccc(F)cc1)[C@@]21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H24ClFN2O3/c1-19-18-28-34(24-10-4-6-12-26(24)37-33(34)41)29(31(39)20-14-16-21(36)17-15-20)30(32(40)23-9-2-5-11-25(23)35)38(28)27-13-7-3-8-22(19)27/h2-18,28-30H,1H3,(H,37,41)/t28-,29-,30-,34-/m0/s1
• InChIKey: FONIRFRMSMJVGB-DCMQHHMNSA-N
• XLogP: 6.73
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[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'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100877049) is (1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[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'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[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'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[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)c1ccccc1Cl)[C@@H](C(=O)c1ccc(F)cc1)[C@@]21C(=O)Nc2ccccc21.

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

The InChIKey is FONIRFRMSMJVGB-DCMQHHMNSA-N. The full InChI is InChI=1S/C34H24ClFN2O3/c1-19-18-28-34(24-10-4-6-12-26(24)37-33(34)41)29(31(39)20-14-16-21(36)17-15-20)30(32(40)23-9-2-5-11-25(23)35)38(28)27-13-7-3-8-22(19)27/h2-18,28-30H,1H3,(H,37,41)/t28-,29-,30-,34-/m0/s1.

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

(1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 563.03 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3S,3'aS)-1'-(2-chlorobenzoyl)-2'-(4-fluorobenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100877049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).