[4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate

C31H26N4O5 — CID 125389698

About [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate

[4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate (PubChem CID 125389698) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate
• PubChem CID: 125389698
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H26N4O5/c1-16(2)26-24-25(29(39)34(28(24)38)18-12-14-19(15-13-18)40-17(3)36)31(33-26)21-9-5-7-11-23(21)35-27(37)20-8-4-6-10-22(20)32-30(31)35/h4-16,24-26,33H,1-3H3/t24-,25+,26-,31+/m0/s1
• InChIKey: RVSUYFSVLQGCKJ-GURVGDRESA-N
• XLogP: 3.30
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate?

The IUPAC name of [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate (CID 125389698) is [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate.

What is the SMILES notation for [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate?

The canonical SMILES for [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1.

What is the InChIKey of [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate?

The InChIKey is RVSUYFSVLQGCKJ-GURVGDRESA-N. The full InChI is InChI=1S/C31H26N4O5/c1-16(2)26-24-25(29(39)34(28(24)38)18-12-14-19(15-13-18)40-17(3)36)31(33-26)21-9-5-7-11-23(21)35-27(37)20-8-4-6-10-22(20)32-30(31)35/h4-16,24-26,33H,1-3H3/t24-,25+,26-,31+/m0/s1.

What are the key properties of [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate?

[4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate has a molecular weight of 534.57 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl] acetate is sourced from PubChem (CID 125389698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).