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

IUPAC4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2F)cn1
InChIInChI=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
InChIKeyVEDJDLCMIXFLOX-MHZLTWQESA-N
MW477.54 g/mol
LogP5.34
Rot. Bonds8

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 Name4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
PubChem CID139422791
Molecular FormulaC29H24FN5O
Molecular Weight477.54 g/mol
Exact Mass477.20
IUPAC Name4-[2-[[(1S)-2-[7-fluoro-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2F)cn1
InChIInChI=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
InChIKeyVEDJDLCMIXFLOX-MHZLTWQESA-N
XLogP5.34
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).