4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline

C21H24N2O2S — CID 141221099

IUPAC4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)cc1
InChIInChI=1S/C21H24N2O2S/c1-23(2)18-6-3-15(4-7-18)17-5-8-21-19(13-17)20(14-22-21)16-9-11-26(24,25)12-10-16/h3-8,13-14,16,22H,9-12H2,1-2H3
InChIKeyBFPYQWPNPSWFPE-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.19
Rot. Bonds3

About 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline

4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline (PubChem CID 141221099) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline
PubChem CID141221099
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)cc1
InChIInChI=1S/C21H24N2O2S/c1-23(2)18-6-3-15(4-7-18)17-5-8-21-19(13-17)20(14-22-21)16-9-11-26(24,25)12-10-16/h3-8,13-14,16,22H,9-12H2,1-2H3
InChIKeyBFPYQWPNPSWFPE-UHFFFAOYSA-N
XLogP4.19
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline (CID 141221099) is 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc3[nH]cc(C4CCS(=O)(=O)CC4)c3c2)cc1.
What is the InChIKey of 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline?
The InChIKey is BFPYQWPNPSWFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-23(2)18-6-3-15(4-7-18)17-5-8-21-19(13-17)20(14-22-21)16-9-11-26(24,25)12-10-16/h3-8,13-14,16,22H,9-12H2,1-2H3.
What are the key properties of 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline?
4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline has a molecular weight of 368.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 141221099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).