(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H31Cl2N3O5 — CID 67986179

About (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986179) has the molecular formula C31H31Cl2N3O5 and a molecular weight of 596.51 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986179
• Molecular Formula: C31H31Cl2N3O5
• Molecular Weight: 596.51 g/mol
• Exact Mass: 595.16
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCC(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H31Cl2N3O5/c1-2-28(38)34-18-22(37)14-16-40-23-8-3-19(4-9-23)30-29-25(26-17-21(33)7-12-27(26)35-29)13-15-36(30)31(39)41-24-10-5-20(32)6-11-24/h3-12,17,22,30,35,37H,2,13-16,18H2,1H3,(H,34,38)/t22?,30-/m0/s1
• InChIKey: QUAXFJPEAZNNEB-YBJSGSKQSA-N
• XLogP: 6.28
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.51
LogP ≤ 5	6.28
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-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986179) is (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCC(=O)NCC(O)CCOc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is QUAXFJPEAZNNEB-YBJSGSKQSA-N. The full InChI is InChI=1S/C31H31Cl2N3O5/c1-2-28(38)34-18-22(37)14-16-40-23-8-3-19(4-9-23)30-29-25(26-17-21(33)7-12-27(26)35-29)13-15-36(30)31(39)41-24-10-5-20(32)6-11-24/h3-12,17,22,30,35,37H,2,13-16,18H2,1H3,(H,34,38)/t22?,30-/m0/s1.

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

(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 596.51 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(propanoylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).