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

C31H32N4O4S — CID 118551912

IUPAC5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1
InChIInChI=1S/C31H32N4O4S/c1-40(36,37)35-15-13-34(14-16-35)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)39-26-11-17-38-18-12-26/h2-10,19-20,26,33H,11-18H2,1H3
InChIKeyABFRDTCEKMLTGM-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.01
Rot. Bonds6

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

5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551912) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551912
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1
InChIInChI=1S/C31H32N4O4S/c1-40(36,37)35-15-13-34(14-16-35)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)39-26-11-17-38-18-12-26/h2-10,19-20,26,33H,11-18H2,1H3
InChIKeyABFRDTCEKMLTGM-UHFFFAOYSA-N
XLogP5.01
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.01
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-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551912) is 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.
What is the InChIKey of 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ABFRDTCEKMLTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-40(36,37)35-15-13-34(14-16-35)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)39-26-11-17-38-18-12-26/h2-10,19-20,26,33H,11-18H2,1H3.
What are the key properties of 5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 556.69 g/mol, XLogP of 5.01, 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-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).