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

C36H28N2O6 — CID 100863017

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

(1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 100863017) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 100863017
• Molecular Formula: C36H28N2O6
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.19
• IUPAC Name: (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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)c3ccc4c(c3)OCO4)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1
• InChI: InChI=1S/C36H28N2O6/c1-20-16-30-36(25-11-4-5-12-26(25)37-35(36)41)31(33(39)22-14-15-28-29(18-22)44-19-43-28)32(38(30)27-13-6-3-10-24(20)27)34(40)21-8-7-9-23(17-21)42-2/h3-18,30-32H,19H2,1-2H3,(H,37,41)/t30-,31+,32-,36-/m0/s1
• InChIKey: GMPLVWGCLIWWDZ-RJISQBBCSA-N
• XLogP: 5.67
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-5'-methylspiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 100863017) is (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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)c3ccc4c(c3)OCO4)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N23)c1.

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

The InChIKey is GMPLVWGCLIWWDZ-RJISQBBCSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-20-16-30-36(25-11-4-5-12-26(25)37-35(36)41)31(33(39)22-14-15-28-29(18-22)44-19-43-28)32(38(30)27-13-6-3-10-24(20)27)34(40)21-8-7-9-23(17-21)42-2/h3-18,30-32H,19H2,1-2H3,(H,37,41)/t30-,31+,32-,36-/m0/s1.

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

(1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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 584.63 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aS)-2'-(1,3-benzodioxole-5-carbonyl)-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 100863017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).