4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile

C28H22N4O2S — CID 145240055

IUPAC4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile
SMILESCS(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C#N)cc1)c1ccccc12
InChIInChI=1S/C28H22N4O2S/c1-35(34)31-17-28(18-31)23-8-4-5-9-25(23)32(27(28)33)16-24-26(20-12-10-19(14-29)11-13-20)22-7-3-2-6-21(22)15-30-24/h2-13,15H,16-18H2,1H3
InChIKeyHKFIWVMSIJABJI-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.17
Rot. Bonds4

About 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile

4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile (PubChem CID 145240055) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile
PubChem CID145240055
Molecular FormulaC28H22N4O2S
Molecular Weight478.58 g/mol
Exact Mass478.15
IUPAC Name4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile
SMILESCS(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C#N)cc1)c1ccccc12
InChIInChI=1S/C28H22N4O2S/c1-35(34)31-17-28(18-31)23-8-4-5-9-25(23)32(27(28)33)16-24-26(20-12-10-19(14-29)11-13-20)22-7-3-2-6-21(22)15-30-24/h2-13,15H,16-18H2,1H3
InChIKeyHKFIWVMSIJABJI-UHFFFAOYSA-N
XLogP4.17
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile?
The IUPAC name of 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile (CID 145240055) is 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile?
The canonical SMILES for 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile is CS(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C#N)cc1)c1ccccc12.
What is the InChIKey of 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile?
The InChIKey is HKFIWVMSIJABJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c1-35(34)31-17-28(18-31)23-8-4-5-9-25(23)32(27(28)33)16-24-26(20-12-10-19(14-29)11-13-20)22-7-3-2-6-21(22)15-30-24/h2-13,15H,16-18H2,1H3.
What are the key properties of 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile?
4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile has a molecular weight of 478.58 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylsulfinyl-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)methyl]isoquinolin-4-yl]benzonitrile is sourced from PubChem (CID 145240055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).