1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one

C31H31N3OS — CID 146637707

IUPAC1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
SMILESCSN1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(C)(C)C)cc1)c1ccccc12
InChIInChI=1S/C31H31N3OS/c1-30(2,3)23-15-13-21(14-16-23)28-24-10-6-5-9-22(24)17-32-26(28)18-34-27-12-8-7-11-25(27)31(29(34)35)19-33(20-31)36-4/h5-17H,18-20H2,1-4H3
InChIKeyUVQFNKRYNHEDCA-UHFFFAOYSA-N
MW493.68 g/mol
LogP6.58
Rot. Bonds4

About 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one

1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one (PubChem CID 146637707) has the molecular formula C31H31N3OS and a molecular weight of 493.68 g/mol. Its IUPAC name is 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
PubChem CID146637707
Molecular FormulaC31H31N3OS
Molecular Weight493.68 g/mol
Exact Mass493.22
IUPAC Name1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
SMILESCSN1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(C)(C)C)cc1)c1ccccc12
InChIInChI=1S/C31H31N3OS/c1-30(2,3)23-15-13-21(14-16-23)28-24-10-6-5-9-22(24)17-32-26(28)18-34-27-12-8-7-11-25(27)31(29(34)35)19-33(20-31)36-4/h5-17H,18-20H2,1-4H3
InChIKeyUVQFNKRYNHEDCA-UHFFFAOYSA-N
XLogP6.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one (CID 146637707) is 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one is CSN1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(C(C)(C)C)cc1)c1ccccc12.
What is the InChIKey of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is UVQFNKRYNHEDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3OS/c1-30(2,3)23-15-13-21(14-16-23)28-24-10-6-5-9-22(24)17-32-26(28)18-34-27-12-8-7-11-25(27)31(29(34)35)19-33(20-31)36-4/h5-17H,18-20H2,1-4H3.
What are the key properties of 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one?
1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 493.68 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 146637707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).