2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

C30H25F3N4O — CID 59417973

About 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (PubChem CID 59417973) has the molecular formula C30H25F3N4O and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
• PubChem CID: 59417973
• Molecular Formula: C30H25F3N4O
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
• SMILES: [C-]#[N+]c1ccc2c(C(O)(CN3CCc4c([nH]c5ccccc45)C3)C(F)(F)F)cn(Cc3ccccc3)c2c1
• InChI: InChI=1S/C30H25F3N4O/c1-34-21-11-12-24-25(17-37(28(24)15-21)16-20-7-3-2-4-8-20)29(38,30(31,32)33)19-36-14-13-23-22-9-5-6-10-26(22)35-27(23)18-36/h2-12,15,17,35,38H,13-14,16,18-19H2
• InChIKey: IHAQUZSKYYUIQR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 48.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?

The IUPAC name of 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (CID 59417973) is 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.

What is the SMILES notation for 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?

The canonical SMILES for 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is [C-]#[N+]c1ccc2c(C(O)(CN3CCc4c([nH]c5ccccc45)C3)C(F)(F)F)cn(Cc3ccccc3)c2c1.

What is the InChIKey of 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?

The InChIKey is IHAQUZSKYYUIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O/c1-34-21-11-12-24-25(17-37(28(24)15-21)16-20-7-3-2-4-8-20)29(38,30(31,32)33)19-36-14-13-23-22-9-5-6-10-26(22)35-27(23)18-36/h2-12,15,17,35,38H,13-14,16,18-19H2.

What are the key properties of 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?

2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol has a molecular weight of 514.55 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-6-isocyanoindol-3-yl)-1,1,1-trifluoro-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is sourced from PubChem (CID 59417973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).