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

C35H28N2O4 — CID 100905362

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

(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100905362) has the molecular formula C35H28N2O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[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'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100905362
• Molecular Formula: C35H28N2O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.20
• IUPAC Name: (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)cc1
• InChI: InChI=1S/C35H28N2O4/c1-21-20-29-35(26-13-7-8-14-27(26)36-34(35)40)30(32(38)22-10-4-3-5-11-22)31(37(29)28-15-9-6-12-25(21)28)33(39)23-16-18-24(41-2)19-17-23/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31-,35+/m0/s1
• InChIKey: CYZCJQRBAXQVNH-XYIJYTLJSA-N
• XLogP: 5.94
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[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'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100905362) is (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-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'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[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'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)cc1.

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

The InChIKey is CYZCJQRBAXQVNH-XYIJYTLJSA-N. The full InChI is InChI=1S/C35H28N2O4/c1-21-20-29-35(26-13-7-8-14-27(26)36-34(35)40)30(32(38)22-10-4-3-5-11-22)31(37(29)28-15-9-6-12-25(21)28)33(39)23-16-18-24(41-2)19-17-23/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31-,35+/m0/s1.

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

(1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 540.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aS)-2'-benzoyl-1'-(4-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 100905362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).