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

C30H31N5O — CID 139423008

IUPAC4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCN1CCN(c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1
InChIInChI=1S/C30H31N5O/c1-34-15-17-35(18-16-34)25-11-12-26-27(21-33-28(26)19-25)30(36)29(24-5-3-2-4-6-24)32-14-13-22-7-9-23(20-31)10-8-22/h2-12,19,21,29,32-33H,13-18H2,1H3/t29-/m0/s1
InChIKeyBRDWGDCKTCQZHX-LJAQVGFWSA-N
MW477.61 g/mol
LogP4.55
Rot. Bonds8

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

4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (PubChem CID 139423008) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
PubChem CID139423008
Molecular FormulaC30H31N5O
Molecular Weight477.61 g/mol
Exact Mass477.25
IUPAC Name4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
SMILESCN1CCN(c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1
InChIInChI=1S/C30H31N5O/c1-34-15-17-35(18-16-34)25-11-12-26-27(21-33-28(26)19-25)30(36)29(24-5-3-2-4-6-24)32-14-13-22-7-9-23(20-31)10-8-22/h2-12,19,21,29,32-33H,13-18H2,1H3/t29-/m0/s1
InChIKeyBRDWGDCKTCQZHX-LJAQVGFWSA-N
XLogP4.55
TPSA75.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.55
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-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (CID 139423008) is 4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is CN1CCN(c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1.
What is the InChIKey of 4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
The InChIKey is BRDWGDCKTCQZHX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H31N5O/c1-34-15-17-35(18-16-34)25-11-12-26-27(21-33-28(26)19-25)30(36)29(24-5-3-2-4-6-24)32-14-13-22-7-9-23(20-31)10-8-22/h2-12,19,21,29,32-33H,13-18H2,1H3/t29-/m0/s1.
What are the key properties of 4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?
4-[2-[[(1S)-2-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile has a molecular weight of 477.61 g/mol, XLogP of 4.55, 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-[6-(4-methylpiperazin-1-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 139423008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).