5-(2,3-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 73402356

About 5-(2,3-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

5-(2,3-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 73402356) has the molecular formula C29H22Cl2N4O3 and a molecular weight of 545.43 g/mol. Its IUPAC name is 5-(2,3-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: 5-(2,3-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: 73402356
• Molecular Formula: C29H22Cl2N4O3
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.11
• IUPAC Name: 5-(2,3-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)C1NC2(c3ccccc3-n3c2nc2ccccc2c3=O)C2C(=O)N(c3cccc(Cl)c3Cl)C(=O)C12
• InChI: InChI=1S/C29H22Cl2N4O3/c1-14(2)24-21-22(27(38)34(26(21)37)20-13-7-10-17(30)23(20)31)29(33-24)16-9-4-6-12-19(16)35-25(36)15-8-3-5-11-18(15)32-28(29)35/h3-14,21-22,24,33H,1-2H3
• InChIKey: YRHOUXNGDKMWMJ-UHFFFAOYSA-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 5-(2,3-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 5-(2,3-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 73402356) is 5-(2,3-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 5-(2,3-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 5-(2,3-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)C1NC2(c3ccccc3-n3c2nc2ccccc2c3=O)C2C(=O)N(c3cccc(Cl)c3Cl)C(=O)C12.

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

What are the key properties of 5-(2,3-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?

5-(2,3-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 5-(2,3-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 73402356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).