methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

C29H37FN2O4 — CID 155032462

About methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (PubChem CID 155032462) has the molecular formula C29H37FN2O4 and a molecular weight of 496.62 g/mol. Its IUPAC name is methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
• PubChem CID: 155032462
• Molecular Formula: C29H37FN2O4
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)CN1CCc2c([nH]c3ccccc23)C1c1c(F)ccc(OCCOC(C)(C)C)c1C
• InChI: InChI=1S/C29H37FN2O4/c1-18(28(33)34-6)17-32-14-13-21-20-9-7-8-10-23(20)31-26(21)27(32)25-19(2)24(12-11-22(25)30)35-15-16-36-29(3,4)5/h7-12,18,27,31H,13-17H2,1-6H3
• InChIKey: YQYREIUYXDYFQH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

The IUPAC name of methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (CID 155032462) is methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

The canonical SMILES for methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is COC(=O)C(C)CN1CCc2c([nH]c3ccccc23)C1c1c(F)ccc(OCCOC(C)(C)C)c1C.

What is the InChIKey of methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

The InChIKey is YQYREIUYXDYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O4/c1-18(28(33)34-6)17-32-14-13-21-20-9-7-8-10-23(20)31-26(21)27(32)25-19(2)24(12-11-22(25)30)35-15-16-36-29(3,4)5/h7-12,18,27,31H,13-17H2,1-6H3.

What are the key properties of methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?

methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate has a molecular weight of 496.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 155032462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).