3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C37H30N2O5 — CID 44663900

About 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 44663900) has the molecular formula C37H30N2O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 44663900
• Molecular Formula: C37H30N2O5
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.22
• IUPAC Name: 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CCCc1ccc(C(=O)C2C(C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H30N2O5/c1-2-7-22-12-14-24(15-13-22)33(40)31-32(34(41)25-16-17-29-30(20-25)44-21-43-29)39-19-18-23-8-3-4-9-26(23)35(39)37(31)27-10-5-6-11-28(27)38-36(37)42/h3-6,8-20,31-32,35H,2,7,21H2,1H3,(H,38,42)
• InChIKey: XPBBRUQXAANMMS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 44663900) is 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCc1ccc(C(=O)C2C(C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4C3C23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is XPBBRUQXAANMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O5/c1-2-7-22-12-14-24(15-13-22)33(40)31-32(34(41)25-16-17-29-30(20-25)44-21-43-29)39-19-18-23-8-3-4-9-26(23)35(39)37(31)27-10-5-6-11-28(27)38-36(37)42/h3-6,8-20,31-32,35H,2,7,21H2,1H3,(H,38,42).

What are the key properties of 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 582.66 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(1,3-benzodioxole-5-carbonyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 44663900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).