5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C33H31N5O3 — CID 118551809

IUPAC5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1
InChIInChI=1S/C33H31N5O3/c34-13-10-33(39)38-16-14-37(15-17-38)26-7-4-23(5-8-26)31-21-29-28(2-1-3-30(29)36-31)24-6-9-32(25(20-24)22-35)41-27-11-18-40-19-12-27/h1-9,20-21,27,36H,10-12,14-19H2
InChIKeyMZJGTMGIYKZXSE-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.49
Rot. Bonds6

About 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551809) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551809
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1
InChIInChI=1S/C33H31N5O3/c34-13-10-33(39)38-16-14-37(15-17-38)26-7-4-23(5-8-26)31-21-29-28(2-1-3-30(29)36-31)24-6-9-32(25(20-24)22-35)41-27-11-18-40-19-12-27/h1-9,20-21,27,36H,10-12,14-19H2
InChIKeyMZJGTMGIYKZXSE-UHFFFAOYSA-N
XLogP5.49
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551809) is 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#CCC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.
What is the InChIKey of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is MZJGTMGIYKZXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c34-13-10-33(39)38-16-14-37(15-17-38)26-7-4-23(5-8-26)31-21-29-28(2-1-3-30(29)36-31)24-6-9-32(25(20-24)22-35)41-27-11-18-40-19-12-27/h1-9,20-21,27,36H,10-12,14-19H2.
What are the key properties of 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 545.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).