2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H28N4 — CID 45176811

About 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45176811) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 45176811
• Molecular Formula: C25H28N4
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.23
• IUPAC Name: 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2C)c(C)n1
• InChI: InChI=1S/C25H28N4/c1-4-29-16-19(18(3)27-29)15-28-14-13-22-21-11-7-8-12-23(21)26-24(22)25(28)20-10-6-5-9-17(20)2/h5-12,16,25-26H,4,13-15H2,1-3H3
• InChIKey: SURZUNTYSGYRFY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45176811) is 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCn1cc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2C)c(C)n1.

What is the InChIKey of 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is SURZUNTYSGYRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4/c1-4-29-16-19(18(3)27-29)15-28-14-13-22-21-11-7-8-12-23(21)26-24(22)25(28)20-10-6-5-9-17(20)2/h5-12,16,25-26H,4,13-15H2,1-3H3.

What are the key properties of 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 384.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45176811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).