[4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

C35H24Cl2N2O5 — CID 100847641

About [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

[4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (PubChem CID 100847641) has the molecular formula C35H24Cl2N2O5 and a molecular weight of 623.49 g/mol. Its IUPAC name is [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• PubChem CID: 100847641
• Molecular Formula: C35H24Cl2N2O5
• Molecular Weight: 623.49 g/mol
• Exact Mass: 622.11
• IUPAC Name: [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[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)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C35H24Cl2N2O5/c1-19(40)44-23-13-10-21(11-14-23)31(41)30-29(32(42)25-15-12-22(36)18-27(25)37)35(26-8-4-5-9-28(26)38-34(35)43)33-24-7-3-2-6-20(24)16-17-39(30)33/h2-18,29-30,33H,1H3,(H,38,43)/t29-,30+,33+,35-/m1/s1
• InChIKey: GVRBTXXOBMXJLS-CPJIJYJCSA-N
• XLogP: 6.90
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.49
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (CID 100847641) is [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[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,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[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)c3ccc(Cl)cc3Cl)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1.

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

The InChIKey is GVRBTXXOBMXJLS-CPJIJYJCSA-N. The full InChI is InChI=1S/C35H24Cl2N2O5/c1-19(40)44-23-13-10-21(11-14-23)31(41)30-29(32(42)25-15-12-22(36)18-27(25)37)35(26-8-4-5-9-28(26)38-34(35)43)33-24-7-3-2-6-20(24)16-17-39(30)33/h2-18,29-30,33H,1H3,(H,38,43)/t29-,30+,33+,35-/m1/s1.

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

[4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate has a molecular weight of 623.49 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2'R,3S,3'S,10'bS)-2'-(2,4-dichlorobenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is sourced from PubChem (CID 100847641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).