3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C37H30N2O4 — CID 44665957

About 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 44665957) has the molecular formula C37H30N2O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 44665957
• Molecular Formula: C37H30N2O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.22
• IUPAC Name: 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: C=CCOc1ccccc1C(=O)C1C(C(=O)c2ccc(C)cc2)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12
• InChI: InChI=1S/C37H30N2O4/c1-3-22-43-30-15-9-6-12-27(30)34(41)31-32(33(40)25-18-16-23(2)17-19-25)39-21-20-24-10-4-5-11-26(24)35(39)37(31)28-13-7-8-14-29(28)38-36(37)42/h3-21,31-32,35H,1,22H2,2H3,(H,38,42)
• InChIKey: PYFVJVCUVRDFJE-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 44665957) is 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

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

The canonical SMILES for 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is C=CCOc1ccccc1C(=O)C1C(C(=O)c2ccc(C)cc2)N2C=Cc3ccccc3C2C12C(=O)Nc1ccccc12.

What is the InChIKey of 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is PYFVJVCUVRDFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O4/c1-3-22-43-30-15-9-6-12-27(30)34(41)31-32(33(40)25-18-16-23(2)17-19-25)39-21-20-24-10-4-5-11-26(24)35(39)37(31)28-13-7-8-14-29(28)38-36(37)42/h3-21,31-32,35H,1,22H2,2H3,(H,38,42).

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

3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 566.66 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4-methylbenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 44665957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).