4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide

C29H35N3O — CID 20962669

About 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide

4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide (PubChem CID 20962669) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
• PubChem CID: 20962669
• Molecular Formula: C29H35N3O
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.28
• IUPAC Name: 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
• SMILES: CN(C)c1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCc3ccccc32)cc1
• InChI: InChI=1S/C29H35N3O/c1-29(2,3)24-14-10-23(11-15-24)28(33)30-20-27(22-12-16-25(17-13-22)31(4)5)32-19-18-21-8-6-7-9-26(21)32/h6-17,27H,18-20H2,1-5H3,(H,30,33)
• InChIKey: XIIDIAMKFKJLFE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide (CID 20962669) is 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide is CN(C)c1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCc3ccccc32)cc1.

What is the InChIKey of 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

The InChIKey is XIIDIAMKFKJLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-29(2,3)24-14-10-23(11-15-24)28(33)30-20-27(22-12-16-25(17-13-22)31(4)5)32-19-18-21-8-6-7-9-26(21)32/h6-17,27H,18-20H2,1-5H3,(H,30,33).

What are the key properties of 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide has a molecular weight of 441.62 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide is sourced from PubChem (CID 20962669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).