1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine

C27H25ClFN9O — CID 89071542

About 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine

1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine (PubChem CID 89071542) has the molecular formula C27H25ClFN9O and a molecular weight of 546.01 g/mol. Its IUPAC name is 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine.

Molecular Properties

• Compound Name: 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine
• PubChem CID: 89071542
• Molecular Formula: C27H25ClFN9O
• Molecular Weight: 546.01 g/mol
• Exact Mass: 545.19
• IUPAC Name: 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine
• SMILES: C=C(/C=C\N(C)N)C1(c2noc(C)n2)N[C@@H](c2nc(-c3ccc(F)cc3)n[nH]2)Cc2c1[nH]c1ccc(Cl)cc21
• InChI: InChI=1S/C27H25ClFN9O/c1-14(10-11-38(3)30)27(26-31-15(2)39-37-26)23-20(19-12-17(28)6-9-21(19)32-23)13-22(34-27)25-33-24(35-36-25)16-4-7-18(29)8-5-16/h4-12,22,32,34H,1,13,30H2,2-3H3,(H,33,35,36)/b11-10-/t22-,27?/m1/s1
• InChIKey: MONPYHXZPUSTQX-KGCDCLKMSA-N
• XLogP: 4.44
• TPSA: 137.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine?

The IUPAC name of 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine (CID 89071542) is 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine.

What is the SMILES notation for 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine?

The canonical SMILES for 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine is C=C(/C=C\N(C)N)C1(c2noc(C)n2)N[C@@H](c2nc(-c3ccc(F)cc3)n[nH]2)Cc2c1[nH]c1ccc(Cl)cc21.

What is the InChIKey of 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine?

The InChIKey is MONPYHXZPUSTQX-KGCDCLKMSA-N. The full InChI is InChI=1S/C27H25ClFN9O/c1-14(10-11-38(3)30)27(26-31-15(2)39-37-26)23-20(19-12-17(28)6-9-21(19)32-23)13-22(34-27)25-33-24(35-36-25)16-4-7-18(29)8-5-16/h4-12,22,32,34H,1,13,30H2,2-3H3,(H,33,35,36)/b11-10-/t22-,27?/m1/s1.

What are the key properties of 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine?

1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine has a molecular weight of 546.01 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1Z)-3-[(3R)-6-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]buta-1,3-dienyl]-1-methylhydrazine is sourced from PubChem (CID 89071542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).