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

C35H27N3O4 — CID 98189912

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

(2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98189912) has the molecular formula C35H27N3O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98189912
• Molecular Formula: C35H27N3O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.20
• IUPAC Name: (2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)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)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H27N3O4/c1-2-21-42-24-16-14-23(15-17-24)31(39)29-30(32(40)28-13-7-8-19-36-28)38-20-18-22-9-3-4-10-25(22)33(38)35(29)26-11-5-6-12-27(26)37-34(35)41/h2-20,29-30,33H,1,21H2,(H,37,41)/t29-,30-,33-,35-/m1/s1
• InChIKey: VMAJAJGGLRIGEJ-GYEXEWKGSA-N
• XLogP: 5.63
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.63
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'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98189912) is (2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

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

The canonical SMILES for (2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)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)c3ccccn3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is VMAJAJGGLRIGEJ-GYEXEWKGSA-N. The full InChI is InChI=1S/C35H27N3O4/c1-2-21-42-24-16-14-23(15-17-24)31(39)29-30(32(40)28-13-7-8-19-36-28)38-20-18-22-9-3-4-10-25(22)33(38)35(29)26-11-5-6-12-27(26)37-34(35)41/h2-20,29-30,33H,1,21H2,(H,37,41)/t29-,30-,33-,35-/m1/s1.

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

(2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 553.62 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,10'bR)-2'-(4-prop-2-enoxybenzoyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98189912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).