3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole

C23H23IN4O2S — CID 169304810

IUPAC3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole
SMILESCN(C)S(=O)(=O)NCCc1cn(-c2ccccc2I)c2cc(-c3ccncc3)ccc12
InChIInChI=1S/C23H23IN4O2S/c1-27(2)31(29,30)26-14-11-19-16-28(22-6-4-3-5-21(22)24)23-15-18(7-8-20(19)23)17-9-12-25-13-10-17/h3-10,12-13,15-16,26H,11,14H2,1-2H3
InChIKeyWQCGNMGDKMHMHD-UHFFFAOYSA-N
MW546.43 g/mol
LogP4.24
Rot. Bonds7

About 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole

3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole (PubChem CID 169304810) has the molecular formula C23H23IN4O2S and a molecular weight of 546.43 g/mol. Its IUPAC name is 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole.

Molecular Properties

Compound Name3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole
PubChem CID169304810
Molecular FormulaC23H23IN4O2S
Molecular Weight546.43 g/mol
Exact Mass546.06
IUPAC Name3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole
SMILESCN(C)S(=O)(=O)NCCc1cn(-c2ccccc2I)c2cc(-c3ccncc3)ccc12
InChIInChI=1S/C23H23IN4O2S/c1-27(2)31(29,30)26-14-11-19-16-28(22-6-4-3-5-21(22)24)23-15-18(7-8-20(19)23)17-9-12-25-13-10-17/h3-10,12-13,15-16,26H,11,14H2,1-2H3
InChIKeyWQCGNMGDKMHMHD-UHFFFAOYSA-N
XLogP4.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole?
The IUPAC name of 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole (CID 169304810) is 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole.
What is the SMILES notation for 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole?
The canonical SMILES for 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole is CN(C)S(=O)(=O)NCCc1cn(-c2ccccc2I)c2cc(-c3ccncc3)ccc12.
What is the InChIKey of 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole?
The InChIKey is WQCGNMGDKMHMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O2S/c1-27(2)31(29,30)26-14-11-19-16-28(22-6-4-3-5-21(22)24)23-15-18(7-8-20(19)23)17-9-12-25-13-10-17/h3-10,12-13,15-16,26H,11,14H2,1-2H3.
What are the key properties of 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole?
3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole has a molecular weight of 546.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole is sourced from PubChem (CID 169304810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).