(1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C30H24ClFN4O3 — CID 98217983

About (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 98217983) has the molecular formula C30H24ClFN4O3 and a molecular weight of 543.00 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

• Compound Name: (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 98217983
• Molecular Formula: C30H24ClFN4O3
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.15
• IUPAC Name: (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C30H24ClFN4O3/c1-15(2)13-22-24-25(28(39)35(27(24)38)16-11-12-20(32)19(31)14-16)30(34-22)18-8-4-6-10-23(18)36-26(37)17-7-3-5-9-21(17)33-29(30)36/h3-12,14-15,22,24-25,34H,13H2,1-2H3/t22-,24-,25+,30-/m0/s1
• InChIKey: GAXRLZJQFGZOJI-CCPXWOOUSA-N
• XLogP: 4.56
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The IUPAC name of (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 98217983) is (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

What is the SMILES notation for (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The canonical SMILES for (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(C)C[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]12.

What is the InChIKey of (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The InChIKey is GAXRLZJQFGZOJI-CCPXWOOUSA-N. The full InChI is InChI=1S/C30H24ClFN4O3/c1-15(2)13-22-24-25(28(39)35(27(24)38)16-11-12-20(32)19(31)14-16)30(34-22)18-8-4-6-10-23(18)36-26(37)17-7-3-5-9-21(17)33-29(30)36/h3-12,14-15,22,24-25,34H,13H2,1-2H3/t22-,24-,25+,30-/m0/s1.

What are the key properties of (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

(1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 543.00 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aS,6aR)-5-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 98217983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).