(4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H27ClFN5O3 — CID 67986134

About (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986134) has the molecular formula C30H27ClFN5O3 and a molecular weight of 560.03 g/mol. Its IUPAC name is (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986134
• Molecular Formula: C30H27ClFN5O3
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.18
• IUPAC Name: (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: Cc1cc(N)nn1CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H27ClFN5O3/c1-18-16-27(33)35-37(18)14-15-39-22-7-2-19(3-8-22)29-28-24(25-17-20(31)4-11-26(25)34-28)12-13-36(29)30(38)40-23-9-5-21(32)6-10-23/h2-11,16-17,29,34H,12-15H2,1H3,(H2,33,35)
• InChIKey: CZRXLJBLGSLIGF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986134) is (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1cc(N)nn1CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.

What is the InChIKey of (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is CZRXLJBLGSLIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O3/c1-18-16-27(33)35-37(18)14-15-39-22-7-2-19(3-8-22)29-28-24(25-17-20(31)4-11-26(25)34-28)12-13-36(29)30(38)40-23-9-5-21(32)6-10-23/h2-11,16-17,29,34H,12-15H2,1H3,(H2,33,35).

What are the key properties of (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 560.03 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).