4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine

C26H30ClFN4O4 — CID 138465603

About 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine

4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine (PubChem CID 138465603) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine
• PubChem CID: 138465603
• Molecular Formula: C26H30ClFN4O4
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.19
• IUPAC Name: 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine
• SMILES: CNCCCCOCc1cc2c(F)c(Oc3ncnc4cc(OCCCCl)c(OC)cc34)ccc2[nH]1
• InChI: InChI=1S/C26H30ClFN4O4/c1-29-9-3-4-10-34-15-17-12-18-20(32-17)6-7-22(25(18)28)36-26-19-13-23(33-2)24(35-11-5-8-27)14-21(19)30-16-31-26/h6-7,12-14,16,29,32H,3-5,8-11,15H2,1-2H3
• InChIKey: IMQWBSPIBFMDPN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine?

The IUPAC name of 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine (CID 138465603) is 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine.

What is the SMILES notation for 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine?

The canonical SMILES for 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine is CNCCCCOCc1cc2c(F)c(Oc3ncnc4cc(OCCCCl)c(OC)cc34)ccc2[nH]1.

What is the InChIKey of 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine?

The InChIKey is IMQWBSPIBFMDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O4/c1-29-9-3-4-10-34-15-17-12-18-20(32-17)6-7-22(25(18)28)36-26-19-13-23(33-2)24(35-11-5-8-27)14-21(19)30-16-31-26/h6-7,12-14,16,29,32H,3-5,8-11,15H2,1-2H3.

What are the key properties of 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine?

4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine has a molecular weight of 517.00 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methoxy]-N-methylbutan-1-amine is sourced from PubChem (CID 138465603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).