(1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide

C33H23ClFN3O3 — CID 98310504

About (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide

(1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide (PubChem CID 98310504) has the molecular formula C33H23ClFN3O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
• PubChem CID: 98310504
• Molecular Formula: C33H23ClFN3O3
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.14
• IUPAC Name: (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide
• SMILES: O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)Nc2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H23ClFN3O3/c34-21-12-16-23(17-13-21)36-31(40)29-28(30(39)20-9-14-22(35)15-10-20)33(24-6-2-3-7-25(24)37-32(33)41)27-18-11-19-5-1-4-8-26(19)38(27)29/h1-18,27-29H,(H,36,40)(H,37,41)/t27-,28+,29-,33-/m1/s1
• InChIKey: SZTCXLXVQOTQNF-VGBJTSDXSA-N
• XLogP: 6.09
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

The IUPAC name of (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide (CID 98310504) is (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide.

What is the SMILES notation for (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

The canonical SMILES for (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide is O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)Nc2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12.

What is the InChIKey of (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

The InChIKey is SZTCXLXVQOTQNF-VGBJTSDXSA-N. The full InChI is InChI=1S/C33H23ClFN3O3/c34-21-12-16-23(17-13-21)36-31(40)29-28(30(39)20-9-14-22(35)15-10-20)33(24-6-2-3-7-25(24)37-32(33)41)27-18-11-19-5-1-4-8-26(19)38(27)29/h1-18,27-29H,(H,36,40)(H,37,41)/t27-,28+,29-,33-/m1/s1.

What are the key properties of (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide?

(1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide has a molecular weight of 564.02 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-N-(4-chlorophenyl)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxamide is sourced from PubChem (CID 98310504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).