benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate

C40H29FN2O4 — CID 98492987

About benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate

benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (PubChem CID 98492987) has the molecular formula C40H29FN2O4 and a molecular weight of 620.68 g/mol. Its IUPAC name is benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• PubChem CID: 98492987
• Molecular Formula: C40H29FN2O4
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.21
• IUPAC Name: benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)[C@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C40H29FN2O4/c41-29-22-19-26(20-23-29)36(44)34-35(38(45)47-37(27-12-3-1-4-13-27)28-14-5-2-6-15-28)43-32-18-10-7-11-25(32)21-24-33(43)40(34)30-16-8-9-17-31(30)42-39(40)46/h1-24,33-35,37H,(H,42,46)/t33-,34-,35-,40-/m1/s1
• InChIKey: CDZOTDFZTYOTMC-PUOAKAQUSA-N
• XLogP: 7.13
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate (CID 98492987) is benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate.

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

The canonical SMILES for benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is CDZOTDFZTYOTMC-PUOAKAQUSA-N. The full InChI is InChI=1S/C40H29FN2O4/c41-29-22-19-26(20-23-29)36(44)34-35(38(45)47-37(27-12-3-1-4-13-27)28-14-5-2-6-15-28)43-32-18-10-7-11-25(32)21-24-33(43)40(34)30-16-8-9-17-31(30)42-39(40)46/h1-24,33-35,37H,(H,42,46)/t33-,34-,35-,40-/m1/s1.

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

benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate has a molecular weight of 620.68 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate is sourced from PubChem (CID 98492987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).