(4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H30ClN5O4 — CID 77391938

About (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 77391938) has the molecular formula C31H30ClN5O4 and a molecular weight of 572.07 g/mol. Its IUPAC name is (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 77391938
• Molecular Formula: C31H30ClN5O4
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.20
• IUPAC Name: (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCC(O)Cn3cncn3)cc2)cc1
• InChI: InChI=1S/C31H30ClN5O4/c1-20-2-7-25(8-3-20)41-31(39)37-14-12-26-27-16-22(32)6-11-28(27)35-29(26)30(37)21-4-9-24(10-5-21)40-15-13-23(38)17-36-19-33-18-34-36/h2-11,16,18-19,23,30,35,38H,12-15,17H2,1H3
• InChIKey: QCCJWBYCCIXRCC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 77391938) is (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCC(O)Cn3cncn3)cc2)cc1.

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

The InChIKey is QCCJWBYCCIXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O4/c1-20-2-7-25(8-3-20)41-31(39)37-14-12-26-27-16-22(32)6-11-28(27)35-29(26)30(37)21-4-9-24(10-5-21)40-15-13-23(38)17-36-19-33-18-34-36/h2-11,16,18-19,23,30,35,38H,12-15,17H2,1H3.

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

(4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 572.07 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 77391938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).