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

C37H30N2O5 — CID 100846746

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

(2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 100846746) has the molecular formula C37H30N2O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 100846746
• Molecular Formula: C37H30N2O5
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.22
• IUPAC Name: (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H30N2O5/c1-3-22-44-27-18-14-24(15-19-27)33(40)31-32(34(41)25-12-16-26(43-2)17-13-25)39-21-20-23-8-4-5-9-28(23)35(39)37(31)29-10-6-7-11-30(29)38-36(37)42/h3-21,31-32,35H,1,22H2,2H3,(H,38,42)/t31-,32+,35+,37+/m0/s1
• InChIKey: NEVLUENNIWCDLF-JWXXLELASA-N
• XLogP: 6.24
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 100846746) is (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-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 (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is C=CCOc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is NEVLUENNIWCDLF-JWXXLELASA-N. The full InChI is InChI=1S/C37H30N2O5/c1-3-22-44-27-18-14-24(15-19-27)33(40)31-32(34(41)25-12-16-26(43-2)17-13-25)39-21-20-23-8-4-5-9-28(23)35(39)37(31)29-10-6-7-11-30(29)38-36(37)42/h3-21,31-32,35H,1,22H2,2H3,(H,38,42)/t31-,32+,35+,37+/m0/s1.

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

(2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)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 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-(4-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 100846746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).