1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide

C32H34N4O4 — CID 3483081

About 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide

1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (PubChem CID 3483081) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 3483081
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
• SMILES: CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)CN3C(=O)C(=O)c4ccccc43)CCCCC2)cc1
• InChI: InChI=1S/C32H34N4O4/c1-34(2)25-17-15-24(16-18-25)33-31(40)32(19-9-4-10-20-32)36(21-23-11-5-3-6-12-23)28(37)22-35-27-14-8-7-13-26(27)29(38)30(35)39/h3,5-8,11-18H,4,9-10,19-22H2,1-2H3,(H,33,40)
• InChIKey: WVXYDPDVMPNCLL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide (CID 3483081) is 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide is CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)CN3C(=O)C(=O)c4ccccc43)CCCCC2)cc1.

What is the InChIKey of 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

The InChIKey is WVXYDPDVMPNCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-34(2)25-17-15-24(16-18-25)33-31(40)32(19-9-4-10-20-32)36(21-23-11-5-3-6-12-23)28(37)22-35-27-14-8-7-13-26(27)29(38)30(35)39/h3,5-8,11-18H,4,9-10,19-22H2,1-2H3,(H,33,40).

What are the key properties of 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide?

1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 3483081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).