6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol

C26H24ClFN2O3 — CID 143312523

About 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol

6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol (PubChem CID 143312523) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol.

Molecular Properties

• Compound Name: 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol
• PubChem CID: 143312523
• Molecular Formula: C26H24ClFN2O3
• Molecular Weight: 466.94 g/mol
• Exact Mass: 466.15
• IUPAC Name: 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol
• SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C=O)cc1.OC1=CC=C(F)C=CC1
• InChI: InChI=1S/C19H17ClN2O2.C7H7FO/c1-24-14-5-2-12(3-6-14)19-18-15(8-9-22(19)11-23)16-10-13(20)4-7-17(16)21-18;8-6-2-1-3-7(9)5-4-6/h2-7,10-11,19,21H,8-9H2,1H3;1-2,4-5,9H,3H2
• InChIKey: LGPSXJMJWPALEQ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.94
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol?

The IUPAC name of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol (CID 143312523) is 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol.

What is the SMILES notation for 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol?

The canonical SMILES for 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C=O)cc1.OC1=CC=C(F)C=CC1.

What is the InChIKey of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol?

The InChIKey is LGPSXJMJWPALEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2.C7H7FO/c1-24-14-5-2-12(3-6-14)19-18-15(8-9-22(19)11-23)16-10-13(20)4-7-17(16)21-18;8-6-2-1-3-7(9)5-4-6/h2-7,10-11,19,21H,8-9H2,1H3;1-2,4-5,9H,3H2.

What are the key properties of 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol?

6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol has a molecular weight of 466.94 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol is sourced from PubChem (CID 143312523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).