(4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C29H28ClFN2O5 — CID 75299204

About (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 75299204) has the molecular formula C29H28ClFN2O5 and a molecular weight of 539.00 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 75299204
• Molecular Formula: C29H28ClFN2O5
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.17
• IUPAC Name: (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(CO)(CO)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28ClFN2O5/c1-29(15-34,16-35)17-37-21-7-2-18(3-8-21)27-26-23(24-14-19(30)4-11-25(24)32-26)12-13-33(27)28(36)38-22-9-5-20(31)6-10-22/h2-11,14,27,32,34-35H,12-13,15-17H2,1H3
• InChIKey: OORPTRJAKHZKQN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 95.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 75299204) is (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(CO)(CO)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.

What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is OORPTRJAKHZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O5/c1-29(15-34,16-35)17-37-21-7-2-18(3-8-21)27-26-23(24-14-19(30)4-11-25(24)32-26)12-13-33(27)28(36)38-22-9-5-20(31)6-10-22/h2-11,14,27,32,34-35H,12-13,15-17H2,1H3.

What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 539.00 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 75299204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).