[4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

C37H30N2O7 — CID 98453589

About [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate

[4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (PubChem CID 98453589) has the molecular formula C37H30N2O7 and a molecular weight of 614.65 g/mol. Its IUPAC name is [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-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'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• PubChem CID: 98453589
• Molecular Formula: C37H30N2O7
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.21
• IUPAC Name: [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate
• SMILES: COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C37H30N2O7/c1-21(40)46-24-14-12-23(13-15-24)33(41)32-31(34(42)27-20-25(44-2)16-17-30(27)45-3)37(28-10-6-7-11-29(28)38-36(37)43)35-26-9-5-4-8-22(26)18-19-39(32)35/h4-20,31-32,35H,1-3H3,(H,38,43)/t31-,32-,35+,37-/m0/s1
• InChIKey: QHQGFFQVGDYKFW-RWLYWVGSSA-N
• XLogP: 5.61
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-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'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate (CID 98453589) is [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-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'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-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'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is COc1ccc(OC)c(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

The InChIKey is QHQGFFQVGDYKFW-RWLYWVGSSA-N. The full InChI is InChI=1S/C37H30N2O7/c1-21(40)46-24-14-12-23(13-15-24)33(41)32-31(34(42)27-20-25(44-2)16-17-30(27)45-3)37(28-10-6-7-11-29(28)38-36(37)43)35-26-9-5-4-8-22(26)18-19-39(32)35/h4-20,31-32,35H,1-3H3,(H,38,43)/t31-,32-,35+,37-/m0/s1.

What are the key properties of [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate?

[4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate has a molecular weight of 614.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2'S,3R,3'S,10'bR)-2'-(2,5-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-3'-carbonyl]phenyl] acetate is sourced from PubChem (CID 98453589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).