4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline

C26H28N2O3S — CID 23470548

IUPAC4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline
SMILESCOc1ccc(S(C)(=O)=O)c(-c2c(C)n(C)c3ccccc23)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C26H28N2O3S/c1-17-24(20-9-7-8-10-21(20)28(17)4)26-23(32(6,29)30)16-15-22(31-5)25(26)18-11-13-19(14-12-18)27(2)3/h7-16H,1-6H3
InChIKeyIRNVMZOBSIIRRU-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.30
Rot. Bonds5

About 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline

4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline (PubChem CID 23470548) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline
PubChem CID23470548
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline
SMILESCOc1ccc(S(C)(=O)=O)c(-c2c(C)n(C)c3ccccc23)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C26H28N2O3S/c1-17-24(20-9-7-8-10-21(20)28(17)4)26-23(32(6,29)30)16-15-22(31-5)25(26)18-11-13-19(14-12-18)27(2)3/h7-16H,1-6H3
InChIKeyIRNVMZOBSIIRRU-UHFFFAOYSA-N
XLogP5.30
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline (CID 23470548) is 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline is COc1ccc(S(C)(=O)=O)c(-c2c(C)n(C)c3ccccc23)c1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline?
The InChIKey is IRNVMZOBSIIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-17-24(20-9-7-8-10-21(20)28(17)4)26-23(32(6,29)30)16-15-22(31-5)25(26)18-11-13-19(14-12-18)27(2)3/h7-16H,1-6H3.
What are the key properties of 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline?
4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline has a molecular weight of 448.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-dimethylindol-3-yl)-6-methoxy-3-methylsulfonylphenyl]-N,N-dimethylaniline is sourced from PubChem (CID 23470548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).