N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide

C32H31N3O6 — CID 4622849

About N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide (PubChem CID 4622849) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 4622849
• Molecular Formula: C32H31N3O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
• SMILES: Cc1ccccc1CN(C(=O)CN1C(=O)C(=O)c2ccccc21)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
• InChI: InChI=1S/C32H31N3O6/c1-21-9-3-4-10-22(21)18-35(28(36)19-34-25-12-6-5-11-24(25)29(37)30(34)38)32(15-7-2-8-16-32)31(39)33-23-13-14-26-27(17-23)41-20-40-26/h3-6,9-14,17H,2,7-8,15-16,18-20H2,1H3,(H,33,39)
• InChIKey: KBPQOGJGVPJUFW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide (CID 4622849) is N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide is Cc1ccccc1CN(C(=O)CN1C(=O)C(=O)c2ccccc21)C1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?

The InChIKey is KBPQOGJGVPJUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-21-9-3-4-10-22(21)18-35(28(36)19-34-25-12-6-5-11-24(25)29(37)30(34)38)32(15-7-2-8-16-32)31(39)33-23-13-14-26-27(17-23)41-20-40-26/h3-6,9-14,17H,2,7-8,15-16,18-20H2,1H3,(H,33,39).

What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?

N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 4622849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).