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

C34H36ClN5O4 — CID 91460283

About (4-methylphenyl) 6-chloro-1-[4-[3-propan-2-yloxy-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-propan-2-yloxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91460283) has the molecular formula C34H36ClN5O4 and a molecular weight of 614.15 g/mol. Its IUPAC name is (4-methylphenyl) 6-chloro-1-[4-[3-propan-2-yloxy-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-propan-2-yloxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 91460283
• Molecular Formula: C34H36ClN5O4
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.25
• IUPAC Name: (4-methylphenyl) 6-chloro-1-[4-[3-propan-2-yloxy-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(Cn3cncn3)OC(C)C)cc2)cc1
• InChI: InChI=1S/C34H36ClN5O4/c1-22(2)43-28(19-39-21-36-20-37-39)15-17-42-26-11-6-24(7-12-26)33-32-29(30-18-25(35)8-13-31(30)38-32)14-16-40(33)34(41)44-27-9-4-23(3)5-10-27/h4-13,18,20-22,28,33,38H,14-17,19H2,1-3H3
• InChIKey: JWTGHIJAXOLJDH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
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-propan-2-yloxy-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-propan-2-yloxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91460283) is (4-methylphenyl) 6-chloro-1-[4-[3-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-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(Cn3cncn3)OC(C)C)cc2)cc1.

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

The InChIKey is JWTGHIJAXOLJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN5O4/c1-22(2)43-28(19-39-21-36-20-37-39)15-17-42-26-11-6-24(7-12-26)33-32-29(30-18-25(35)8-13-31(30)38-32)14-16-40(33)34(41)44-27-9-4-23(3)5-10-27/h4-13,18,20-22,28,33,38H,14-17,19H2,1-3H3.

What are the key properties of (4-methylphenyl) 6-chloro-1-[4-[3-propan-2-yloxy-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-propan-2-yloxy-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 614.15 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 6-chloro-1-[4-[3-propan-2-yloxy-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 91460283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).