4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

C29H24FN5O — CID 139422791

About 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (PubChem CID 139422791) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
• PubChem CID: 139422791
• Molecular Formula: C29H24FN5O
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.20
• IUPAC Name: 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
• SMILES: Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2F)cn1
• InChI: InChI=1S/C29H24FN5O/c1-35-18-22(16-34-35)23-11-12-24-25(17-33-28(24)26(23)30)29(36)27(21-5-3-2-4-6-21)32-14-13-19-7-9-20(15-31)10-8-19/h2-12,16-18,27,32-33H,13-14H2,1H3/t27-/m0/s1
• InChIKey: VEDJDLCMIXFLOX-MHZLTWQESA-N
• XLogP: 5.34
• TPSA: 86.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

The IUPAC name of 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (CID 139422791) is 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2F)cn1.

What is the InChIKey of 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

The InChIKey is VEDJDLCMIXFLOX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24FN5O/c1-35-18-22(16-34-35)23-11-12-24-25(17-33-28(24)26(23)30)29(36)27(21-5-3-2-4-6-21)32-14-13-19-7-9-20(15-31)10-8-19/h2-12,16-18,27,32-33H,13-14H2,1H3/t27-/m0/s1.

What are the key properties of 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile has a molecular weight of 477.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 139422791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).