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

C35H27FN2O4 — CID 98376844

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

(1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98376844) has the molecular formula C35H27FN2O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98376844
• Molecular Formula: C35H27FN2O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.20
• IUPAC Name: (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N32)c1
• InChI: InChI=1S/C35H27FN2O4/c1-20-18-29-35(26-11-4-5-12-27(26)37-34(35)41)30(32(39)21-14-16-23(36)17-15-21)31(38(29)28-13-6-3-10-25(20)28)33(40)22-8-7-9-24(19-22)42-2/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35-/m0/s1
• InChIKey: DEQTWKLIPPVCOZ-ZPNDBRHUSA-N
• XLogP: 6.08
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98376844) is (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1cccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N32)c1.

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

The InChIKey is DEQTWKLIPPVCOZ-ZPNDBRHUSA-N. The full InChI is InChI=1S/C35H27FN2O4/c1-20-18-29-35(26-11-4-5-12-27(26)37-34(35)41)30(32(39)21-14-16-23(36)17-15-21)31(38(29)28-13-6-3-10-25(20)28)33(40)22-8-7-9-24(19-22)42-2/h3-19,29-31H,1-2H3,(H,37,41)/t29-,30-,31+,35-/m0/s1.

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

(1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 558.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-2'-(4-fluorobenzoyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98376844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).