(3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C25H22N2O3 — CID 71519501

About (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 71519501) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 71519501
• Molecular Formula: C25H22N2O3
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.16
• IUPAC Name: (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Oc1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C25H22N2O3/c1-16-24-21(22-15-19(28)10-11-23(22)26-24)12-13-27(16)25(29)30-20-9-5-8-18(14-20)17-6-3-2-4-7-17/h2-11,14-16,26,28H,12-13H2,1H3
• InChIKey: CGNMYDMPTFSYLP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 71519501) is (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC1c2[nH]c3ccc(O)cc3c2CCN1C(=O)Oc1cccc(-c2ccccc2)c1.

What is the InChIKey of (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is CGNMYDMPTFSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-24-21(22-15-19(28)10-11-23(22)26-24)12-13-27(16)25(29)30-20-9-5-8-18(14-20)17-6-3-2-4-7-17/h2-11,14-16,26,28H,12-13H2,1H3.

What are the key properties of (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-phenylphenyl) 6-hydroxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 71519501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).