(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H28Cl2N4O5 — CID 67986160

About (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986160) has the molecular formula C33H28Cl2N4O5 and a molecular weight of 631.52 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986160
• Molecular Formula: C33H28Cl2N4O5
• Molecular Weight: 631.52 g/mol
• Exact Mass: 630.14
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1)c1cccnc1
• InChI: InChI=1S/C33H28Cl2N4O5/c34-22-5-10-26(11-6-22)44-33(42)39-15-13-27-28-16-23(35)7-12-29(28)38-30(27)31(39)20-3-8-25(9-4-20)43-19-24(40)18-37-32(41)21-2-1-14-36-17-21/h1-12,14,16-17,24,31,38,40H,13,15,18-19H2,(H,37,41)
• InChIKey: PODGQQINEOJGIP-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
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-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986160) is (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(NCC(O)COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1)c1cccnc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is PODGQQINEOJGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O5/c34-22-5-10-26(11-6-22)44-33(42)39-15-13-27-28-16-23(35)7-12-29(28)38-30(27)31(39)20-3-8-25(9-4-20)43-19-24(40)18-37-32(41)21-2-1-14-36-17-21/h1-12,14,16-17,24,31,38,40H,13,15,18-19H2,(H,37,41).

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 631.52 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(pyridine-3-carbonylamino)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).