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

C36H30N2O5 — CID 162865694

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

(1'S,2'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 162865694) has the molecular formula C36H30N2O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-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'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 162865694
• Molecular Formula: C36H30N2O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.22
• IUPAC Name: (1'S,2'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C36H30N2O5/c1-21-19-30-36(26-14-8-9-15-27(26)37-35(36)41)31(34(40)25-20-23(42-2)17-18-29(25)43-3)32(33(39)22-11-5-4-6-12-22)38(30)28-16-10-7-13-24(21)28/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31-,32-,36-/m0/s1
• InChIKey: CFVGMNJRKQYLEC-ZHTWWQSJSA-N
• XLogP: 5.95
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-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'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 162865694) is (1'S,2'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-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'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-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'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C(C)=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1.

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

The InChIKey is CFVGMNJRKQYLEC-ZHTWWQSJSA-N. The full InChI is InChI=1S/C36H30N2O5/c1-21-19-30-36(26-14-8-9-15-27(26)37-35(36)41)31(34(40)25-20-23(42-2)17-18-29(25)43-3)32(33(39)22-11-5-4-6-12-22)38(30)28-16-10-7-13-24(21)28/h4-20,30-32H,1-3H3,(H,37,41)/t30-,31-,32-,36-/m0/s1.

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

(1'S,2'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 570.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3S,3'aS)-1'-benzoyl-2'-(2,5-dimethoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 162865694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).