1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide

C14H17N3O2S — CID 67906300

IUPAC1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
SMILESCCC(c1ccc2[nH]cc(CC#N)c2c1)S(=O)(=O)NC
InChIInChI=1S/C14H17N3O2S/c1-3-14(20(18,19)16-2)10-4-5-13-12(8-10)11(6-7-15)9-17-13/h4-5,8-9,14,16-17H,3,6H2,1-2H3
InChIKeyNEPBCDOFHCZYMW-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.23
Rot. Bonds5

About 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide

1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide (PubChem CID 67906300) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
PubChem CID67906300
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
SMILESCCC(c1ccc2[nH]cc(CC#N)c2c1)S(=O)(=O)NC
InChIInChI=1S/C14H17N3O2S/c1-3-14(20(18,19)16-2)10-4-5-13-12(8-10)11(6-7-15)9-17-13/h4-5,8-9,14,16-17H,3,6H2,1-2H3
InChIKeyNEPBCDOFHCZYMW-UHFFFAOYSA-N
XLogP2.23
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide (CID 67906300) is 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide is CCC(c1ccc2[nH]cc(CC#N)c2c1)S(=O)(=O)NC.
What is the InChIKey of 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide?
The InChIKey is NEPBCDOFHCZYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-14(20(18,19)16-2)10-4-5-13-12(8-10)11(6-7-15)9-17-13/h4-5,8-9,14,16-17H,3,6H2,1-2H3.
What are the key properties of 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide?
1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 291.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 67906300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).