1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide

C17H25N3O2S — CID 67906304

IUPAC1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide
SMILESC=CCC(c1ccc2[nH]cc(CCN(C)C)c2c1)S(=O)(=O)NC
InChIInChI=1S/C17H25N3O2S/c1-5-6-17(23(21,22)18-2)13-7-8-16-15(11-13)14(12-19-16)9-10-20(3)4/h5,7-8,11-12,17-19H,1,6,9-10H2,2-4H3
InChIKeyBXBZOWLEAUUFSD-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.44
Rot. Bonds8

About 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide

1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide (PubChem CID 67906304) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide
PubChem CID67906304
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide
SMILESC=CCC(c1ccc2[nH]cc(CCN(C)C)c2c1)S(=O)(=O)NC
InChIInChI=1S/C17H25N3O2S/c1-5-6-17(23(21,22)18-2)13-7-8-16-15(11-13)14(12-19-16)9-10-20(3)4/h5,7-8,11-12,17-19H,1,6,9-10H2,2-4H3
InChIKeyBXBZOWLEAUUFSD-UHFFFAOYSA-N
XLogP2.44
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide?
The IUPAC name of 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide (CID 67906304) is 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide is C=CCC(c1ccc2[nH]cc(CCN(C)C)c2c1)S(=O)(=O)NC.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide?
The InChIKey is BXBZOWLEAUUFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-5-6-17(23(21,22)18-2)13-7-8-16-15(11-13)14(12-19-16)9-10-20(3)4/h5,7-8,11-12,17-19H,1,6,9-10H2,2-4H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide?
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide has a molecular weight of 335.47 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylbut-3-ene-1-sulfonamide is sourced from PubChem (CID 67906304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).