(1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C29H23ClN4O3 — CID 51527608

About (1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 51527608) has the molecular formula C29H23ClN4O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is (1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 51527608
• Molecular Formula: C29H23ClN4O3
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.15
• IUPAC Name: (1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
• InChI: InChI=1S/C29H23ClN4O3/c1-15(2)24-22-23(27(37)33(26(22)36)21-14-8-5-11-18(21)30)29(32-24)17-10-4-7-13-20(17)34-25(35)16-9-3-6-12-19(16)31-28(29)34/h3-15,22-24,32H,1-2H3/t22-,23-,24+,29-/m1/s1
• InChIKey: DOKALDURUBMKDA-IDCDSMMUSA-N
• XLogP: 4.03
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	4.03
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,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 51527608) is (1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12.

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

The InChIKey is DOKALDURUBMKDA-IDCDSMMUSA-N. The full InChI is InChI=1S/C29H23ClN4O3/c1-15(2)24-22-23(27(37)33(26(22)36)21-14-8-5-11-18(21)30)29(32-24)17-10-4-7-13-20(17)34-25(35)16-9-3-6-12-19(16)31-28(29)34/h3-15,22-24,32H,1-2H3/t22-,23-,24+,29-/m1/s1.

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

(1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[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 510.98 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aR)-5-(2-chlorophenyl)-1-propan-2-ylspiro[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 51527608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).