[4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

C37H30N2O7 — CID 98479536

About [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate

[4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (PubChem CID 98479536) has the molecular formula C37H30N2O7 and a molecular weight of 614.65 g/mol. Its IUPAC name is [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
• PubChem CID: 98479536
• Molecular Formula: C37H30N2O7
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.21
• IUPAC Name: [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC
• InChI: InChI=1S/C37H30N2O7/c1-21(40)46-25-16-12-23(13-17-25)35(42)33-32(34(41)24-14-18-29(44-2)30(20-24)45-3)37(26-9-5-6-10-27(26)38-36(37)43)31-19-15-22-8-4-7-11-28(22)39(31)33/h4-20,31-33H,1-3H3,(H,38,43)/t31-,32+,33-,37-/m1/s1
• InChIKey: QIZWBQAWQCMFBT-CSSWAUQYSA-N
• XLogP: 5.49
• 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	5.49
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-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate (CID 98479536) is [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC.

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

The InChIKey is QIZWBQAWQCMFBT-CSSWAUQYSA-N. The full InChI is InChI=1S/C37H30N2O7/c1-21(40)46-25-16-12-23(13-17-25)35(42)33-32(34(41)24-14-18-29(44-2)30(20-24)45-3)37(26-9-5-6-10-27(26)38-36(37)43)31-19-15-22-8-4-7-11-28(22)39(31)33/h4-20,31-33H,1-3H3,(H,38,43)/t31-,32+,33-,37-/m1/s1.

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

[4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate has a molecular weight of 614.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1'R,2'S,3R,3'aR)-2'-(3,4-dimethoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carbonyl]phenyl] acetate is sourced from PubChem (CID 98479536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).