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

C34H25N3O5 — CID 98222213

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

[4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (PubChem CID 98222213) has the molecular formula C34H25N3O5 and a molecular weight of 555.59 g/mol. Its IUPAC name is [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• PubChem CID: 98222213
• Molecular Formula: C34H25N3O5
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.18
• IUPAC Name: [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C34H25N3O5/c1-20(38)42-24-14-12-22(13-15-24)31(40)29-28(30(39)23-8-6-17-35-19-23)34(26-10-4-5-11-27(26)36-33(34)41)32-25-9-3-2-7-21(25)16-18-37(29)32/h2-19,28-29,32H,1H3,(H,36,41)/t28-,29+,32-,34+/m1/s1
• InChIKey: INYHJVWLZRVBPT-FVYOSNSJSA-N
• XLogP: 4.99
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (CID 98222213) is [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

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

The canonical SMILES for [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3cccnc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1.

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

The InChIKey is INYHJVWLZRVBPT-FVYOSNSJSA-N. The full InChI is InChI=1S/C34H25N3O5/c1-20(38)42-24-14-12-22(13-15-24)31(40)29-28(30(39)23-8-6-17-35-19-23)34(26-10-4-5-11-27(26)36-33(34)41)32-25-9-3-2-7-21(25)16-18-37(29)32/h2-19,28-29,32H,1H3,(H,36,41)/t28-,29+,32-,34+/m1/s1.

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

[4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate has a molecular weight of 555.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2'R,3R,3'S,10'bR)-2-oxo-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is sourced from PubChem (CID 98222213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).