methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate

C29H28FN3O4 — CID 51038976

About methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate

methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate (PubChem CID 51038976) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
• PubChem CID: 51038976
• Molecular Formula: C29H28FN3O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
• SMILES: COC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCN(C)c3nc4ccccc4o3)cc12
• InChI: InChI=1S/C29H28FN3O4/c1-32(29-31-25-6-3-4-7-27(25)37-29)14-5-15-36-23-12-13-26-24(17-23)21(16-28(34)35-2)19-33(26)18-20-8-10-22(30)11-9-20/h3-4,6-13,17,19H,5,14-16,18H2,1-2H3
• InChIKey: CFPZGRNSMYCWOQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 69.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.59
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 methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?

The IUPAC name of methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate (CID 51038976) is methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?

The canonical SMILES for methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate is COC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCN(C)c3nc4ccccc4o3)cc12.

What is the InChIKey of methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?

The InChIKey is CFPZGRNSMYCWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-32(29-31-25-6-3-4-7-27(25)37-29)14-5-15-36-23-12-13-26-24(17-23)21(16-28(34)35-2)19-33(26)18-20-8-10-22(30)11-9-20/h3-4,6-13,17,19H,5,14-16,18H2,1-2H3.

What are the key properties of methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?

methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate has a molecular weight of 501.56 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate is sourced from PubChem (CID 51038976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).