(4-chlorophenyl) 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

C30H27Cl2N5O4 — CID 77391947

About (4-chlorophenyl) 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-chlorophenyl) 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 77391947) has the molecular formula C30H27Cl2N5O4 and a molecular weight of 592.48 g/mol. Its IUPAC name is (4-chlorophenyl) 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-chlorophenyl) 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: 77391947
• Molecular Formula: C30H27Cl2N5O4
• Molecular Weight: 592.48 g/mol
• Exact Mass: 591.14
• IUPAC Name: (4-chlorophenyl) 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: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)Cn2cncn2)cc1
• InChI: InChI=1S/C30H27Cl2N5O4/c31-20-3-8-24(9-4-20)41-30(39)37-13-11-25-26-15-21(32)5-10-27(26)35-28(25)29(37)19-1-6-23(7-2-19)40-14-12-22(38)16-36-18-33-17-34-36/h1-10,15,17-18,22,29,35,38H,11-14,16H2
• InChIKey: OBGWYHFTOLIFNS-UHFFFAOYSA-N
• XLogP: 6.04
• 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	592.48
LogP ≤ 5	6.04
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-chlorophenyl) 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-chlorophenyl) 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 77391947) is (4-chlorophenyl) 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-chlorophenyl) 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-chlorophenyl) 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 O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)Cn2cncn2)cc1.

What is the InChIKey of (4-chlorophenyl) 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 OBGWYHFTOLIFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N5O4/c31-20-3-8-24(9-4-20)41-30(39)37-13-11-25-26-15-21(32)5-10-27(26)35-28(25)29(37)19-1-6-23(7-2-19)40-14-12-22(38)16-36-18-33-17-34-36/h1-10,15,17-18,22,29,35,38H,11-14,16H2.

What are the key properties of (4-chlorophenyl) 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-chlorophenyl) 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 592.48 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 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 77391947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).