1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C31H25ClN4O6 — CID 3413703

About 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3413703) has the molecular formula C31H25ClN4O6 and a molecular weight of 585.02 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3413703
• Molecular Formula: C31H25ClN4O6
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.15
• IUPAC Name: 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1CC=Cc1ccccc1
• InChI: InChI=1S/C31H25ClN4O6/c32-20-12-13-24(36(41)42)22(15-20)27-25-26(29(38)35(28(25)37)14-6-9-18-7-2-1-3-8-18)31(34-27,30(39)40)16-19-17-33-23-11-5-4-10-21(19)23/h1-13,15,17,25-27,33-34H,14,16H2,(H,39,40)
• InChIKey: IPYTUJKHYPPMGV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3413703) is 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(Cc3c[nH]c4ccccc34)(C(=O)O)C2C(=O)N1CC=Cc1ccccc1.

What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is IPYTUJKHYPPMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O6/c32-20-12-13-24(36(41)42)22(15-20)27-25-26(29(38)35(28(25)37)14-6-9-18-7-2-1-3-8-18)31(34-27,30(39)40)16-19-17-33-23-11-5-4-10-21(19)23/h1-13,15,17,25-27,33-34H,14,16H2,(H,39,40).

What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 585.02 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-nitrophenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3413703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).