(1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H28N2O4 — CID 163078005

About (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 163078005) has the molecular formula C35H28N2O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-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'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 163078005
• Molecular Formula: C35H28N2O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.20
• IUPAC Name: (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-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)N3c4cc(C)ccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H28N2O4/c1-21-12-13-22-16-19-29-35(26-10-6-7-11-27(26)36-34(35)40)30(32(38)24-14-17-25(41-2)18-15-24)31(37(29)28(22)20-21)33(39)23-8-4-3-5-9-23/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31+,35+/m1/s1
• InChIKey: NEJTVQGORAPFOP-ZALLFBGUSA-N
• XLogP: 5.86
• 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	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-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'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 163078005) is (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-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'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-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'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-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)N3c4cc(C)ccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is NEJTVQGORAPFOP-ZALLFBGUSA-N. The full InChI is InChI=1S/C35H28N2O4/c1-21-12-13-22-16-19-29-35(26-10-6-7-11-27(26)36-34(35)40)30(32(38)24-14-17-25(41-2)18-15-24)31(37(29)28(22)20-21)33(39)23-8-4-3-5-9-23/h3-20,29-31H,1-2H3,(H,36,40)/t29-,30+,31+,35+/m1/s1.

What are the key properties of (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-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 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3S,3'aR)-1'-benzoyl-2'-(4-methoxybenzoyl)-8'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 163078005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).