4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline

C26H30FN5O5S — CID 67019243

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline (PubChem CID 67019243) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline.

Molecular Properties

• Compound Name: 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline
• PubChem CID: 67019243
• Molecular Formula: C26H30FN5O5S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline
• SMILES: COc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OCCCN1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C26H30FN5O5S/c1-17-13-18-20(30-17)5-6-22(25(18)27)37-26-19-14-24(23(35-2)15-21(19)28-16-29-26)36-12-4-7-31-8-10-32(11-9-31)38(3,33)34/h5-6,13-16,30H,4,7-12H2,1-3H3
• InChIKey: AMABXCVEKLZGKZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline (CID 67019243) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline.

What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline is COc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OCCCN1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

The InChIKey is AMABXCVEKLZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-17-13-18-20(30-17)5-6-22(25(18)27)37-26-19-14-24(23(35-2)15-21(19)28-16-29-26)36-12-4-7-31-8-10-32(11-9-31)38(3,33)34/h5-6,13-16,30H,4,7-12H2,1-3H3.

What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline has a molecular weight of 543.62 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxy-6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline is sourced from PubChem (CID 67019243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).