6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H38FN5 — CID 170951074

About 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170951074) has the molecular formula C29H38FN5 and a molecular weight of 475.66 g/mol. Its IUPAC name is 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 170951074
• Molecular Formula: C29H38FN5
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.31
• IUPAC Name: 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.CCC1CN(Cc2ccc3cn[nH]c3c2)C1
• InChI: InChI=1S/C16H21FN2.C13H17N3/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;1-2-10-7-16(8-10)9-11-3-4-12-6-14-15-13(12)5-11/h4-7,11,18H,8-10H2,1-3H3;3-6,10H,2,7-9H2,1H3,(H,14,15)
• InChIKey: PJNZHOCPRUFYES-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 50.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	6.07
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 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170951074) is 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.CCC1CN(Cc2ccc3cn[nH]c3c2)C1.

What is the InChIKey of 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is PJNZHOCPRUFYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2.C13H17N3/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;1-2-10-7-16(8-10)9-11-3-4-12-6-14-15-13(12)5-11/h4-7,11,18H,8-10H2,1-3H3;3-6,10H,2,7-9H2,1H3,(H,14,15).

What are the key properties of 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 475.66 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-ethylazetidin-1-yl)methyl]-1H-indazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170951074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).