(4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C34H32Cl2N4O5 — CID 90902526

About (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90902526) has the molecular formula C34H32Cl2N4O5 and a molecular weight of 647.56 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 90902526
• Molecular Formula: C34H32Cl2N4O5
• Molecular Weight: 647.56 g/mol
• Exact Mass: 646.17
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)CNC(O)c2ccncc2)cc1
• InChI: InChI=1S/C34H32Cl2N4O5/c35-23-3-8-27(9-4-23)45-34(43)40-17-13-28-29-19-24(36)5-10-30(29)39-31(28)32(40)21-1-6-26(7-2-21)44-18-14-25(41)20-38-33(42)22-11-15-37-16-12-22/h1-12,15-16,19,25,32-33,38-39,41-42H,13-14,17-18,20H2
• InChIKey: MICBDBPBPFNOTM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 119.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90902526) is (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)CNC(O)c2ccncc2)cc1.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is MICBDBPBPFNOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4O5/c35-23-3-8-27(9-4-23)45-34(43)40-17-13-28-29-19-24(36)5-10-30(29)39-31(28)32(40)21-1-6-26(7-2-21)44-18-14-25(41)20-38-33(42)22-11-15-37-16-12-22/h1-12,15-16,19,25,32-33,38-39,41-42H,13-14,17-18,20H2.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 647.56 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[3-hydroxy-4-[[hydroxy(pyridin-4-yl)methyl]amino]butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90902526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).