tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate

C28H29FN4O2 — CID 123657669

About tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate (PubChem CID 123657669) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 123657669
• Molecular Formula: C28H29FN4O2
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.23
• IUPAC Name: tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate
• SMILES: C/C(=N\c1ccc(-c2c[nH]c3cc(F)ccc23)cn1)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29FN4O2/c1-18(24(14-19-8-6-5-7-9-19)33-27(34)35-28(2,3)4)32-26-13-10-20(16-31-26)23-17-30-25-15-21(29)11-12-22(23)25/h5-13,15-17,24,30H,14H2,1-4H3,(H,33,34)/b32-18+
• InChIKey: ZUMLLNALOCSBKS-KCSSXMTESA-N
• XLogP: 6.60
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate (CID 123657669) is tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate is C/C(=N\c1ccc(-c2c[nH]c3cc(F)ccc23)cn1)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is ZUMLLNALOCSBKS-KCSSXMTESA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-18(24(14-19-8-6-5-7-9-19)33-27(34)35-28(2,3)4)32-26-13-10-20(16-31-26)23-17-30-25-15-21(29)11-12-22(23)25/h5-13,15-17,24,30H,14H2,1-4H3,(H,33,34)/b32-18+.

What are the key properties of tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 472.56 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]imino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123657669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).