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

C29H22Cl2N4O3 — CID 98218268

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

(1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 98218268) has the molecular formula C29H22Cl2N4O3 and a molecular weight of 545.43 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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: (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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: 98218268
• Molecular Formula: C29H22Cl2N4O3
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.11
• IUPAC Name: (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C29H22Cl2N4O3/c1-14(2)24-22-23(27(38)34(26(22)37)15-11-12-18(30)19(31)13-15)29(33-24)17-8-4-6-10-21(17)35-25(36)16-7-3-5-9-20(16)32-28(29)35/h3-14,22-24,33H,1-2H3/t22-,23-,24-,29-/m1/s1
• InChIKey: BGPSQIYEIAYDFE-RWJVBYDYSA-N
• XLogP: 4.68
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	4.68
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 (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 98218268) is (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12.

What is the InChIKey of (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 BGPSQIYEIAYDFE-RWJVBYDYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O3/c1-14(2)24-22-23(27(38)34(26(22)37)15-11-12-18(30)19(31)13-15)29(33-24)17-8-4-6-10-21(17)35-25(36)16-7-3-5-9-20(16)32-28(29)35/h3-14,22-24,33H,1-2H3/t22-,23-,24-,29-/m1/s1.

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

(1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 545.43 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aS,6aR)-5-(3,4-dichlorophenyl)-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 98218268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).