2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine

C31H41FN4 — CID 142230693

About 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine

2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine (PubChem CID 142230693) has the molecular formula C31H41FN4 and a molecular weight of 488.70 g/mol. Its IUPAC name is 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
• PubChem CID: 142230693
• Molecular Formula: C31H41FN4
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.33
• IUPAC Name: 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
• SMILES: CN(C)c1nc(CCCC2CCC(CCCCC3=CNC4C=C(F)C=CC34)CC2)nc2ccccc12
• InChI: InChI=1S/C31H41FN4/c1-36(2)31-27-11-5-6-12-28(27)34-30(35-31)13-7-9-23-16-14-22(15-17-23)8-3-4-10-24-21-33-29-20-25(32)18-19-26(24)29/h5-6,11-12,18-23,26,29,33H,3-4,7-10,13-17H2,1-2H3
• InChIKey: XUHDHSSSXVKOAW-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.70
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?

The IUPAC name of 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine (CID 142230693) is 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine.

What is the SMILES notation for 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?

The canonical SMILES for 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine is CN(C)c1nc(CCCC2CCC(CCCCC3=CNC4C=C(F)C=CC34)CC2)nc2ccccc12.

What is the InChIKey of 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?

The InChIKey is XUHDHSSSXVKOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4/c1-36(2)31-27-11-5-6-12-28(27)34-30(35-31)13-7-9-23-16-14-22(15-17-23)8-3-4-10-24-21-33-29-20-25(32)18-19-26(24)29/h5-6,11-12,18-23,26,29,33H,3-4,7-10,13-17H2,1-2H3.

What are the key properties of 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine?

2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine has a molecular weight of 488.70 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine is sourced from PubChem (CID 142230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).