4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine

C38H35F3N4O3 — CID 164619175

About 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine

4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine (PubChem CID 164619175) has the molecular formula C38H35F3N4O3 and a molecular weight of 652.72 g/mol. Its IUPAC name is 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine
• PubChem CID: 164619175
• Molecular Formula: C38H35F3N4O3
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.27
• IUPAC Name: 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine
• SMILES: COc1cc2ncnc(-c3c(-c4ccccc4)n(Cc4cccc(C(F)(F)F)c4)c4ccccc34)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C38H35F3N4O3/c1-46-33-23-31-30(22-34(33)48-18-8-15-44-16-19-47-20-17-44)36(43-25-42-31)35-29-13-5-6-14-32(29)45(37(35)27-10-3-2-4-11-27)24-26-9-7-12-28(21-26)38(39,40)41/h2-7,9-14,21-23,25H,8,15-20,24H2,1H3
• InChIKey: BMHBOGPKSBGNTE-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 61.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine?

The IUPAC name of 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine (CID 164619175) is 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine.

What is the SMILES notation for 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine?

The canonical SMILES for 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine is COc1cc2ncnc(-c3c(-c4ccccc4)n(Cc4cccc(C(F)(F)F)c4)c4ccccc34)c2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine?

The InChIKey is BMHBOGPKSBGNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N4O3/c1-46-33-23-31-30(22-34(33)48-18-8-15-44-16-19-47-20-17-44)36(43-25-42-31)35-29-13-5-6-14-32(29)45(37(35)27-10-3-2-4-11-27)24-26-9-7-12-28(21-26)38(39,40)41/h2-7,9-14,21-23,25H,8,15-20,24H2,1H3.

What are the key properties of 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine?

4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine has a molecular weight of 652.72 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-methoxy-4-[2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine is sourced from PubChem (CID 164619175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).