(4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H29Cl2N3O5 — CID 77391939

About (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 77391939) has the molecular formula C30H29Cl2N3O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 77391939
• Molecular Formula: C30H29Cl2N3O5
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.15
• IUPAC Name: (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC(=O)NCC(O)CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H29Cl2N3O5/c1-18(36)33-17-22(37)13-15-39-23-7-2-19(3-8-23)29-28-25(26-16-21(32)6-11-27(26)34-28)12-14-35(29)30(38)40-24-9-4-20(31)5-10-24/h2-11,16,22,29,34,37H,12-15,17H2,1H3,(H,33,36)
• InChIKey: OTEZYOUNSJNIDY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 103.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	5.89
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) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 77391939) is (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)NCC(O)CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1.

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

The InChIKey is OTEZYOUNSJNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5/c1-18(36)33-17-22(37)13-15-39-23-7-2-19(3-8-23)29-28-25(26-16-21(32)6-11-27(26)34-28)12-14-35(29)30(38)40-24-9-4-20(31)5-10-24/h2-11,16,22,29,34,37H,12-15,17H2,1H3,(H,33,36).

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

(4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 582.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 1-[4-(4-acetamido-3-hydroxybutoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 77391939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).