1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide

C13H17N3O2S — CID 71986862

IUPAC1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide
SMILESN#CCCCCN1CCc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H17N3O2S/c14-7-2-1-3-8-16-9-6-11-4-5-12(10-13(11)16)19(15,17)18/h4-5,10H,1-3,6,8-9H2,(H2,15,17,18)
InChIKeyYGCGFZWXEULMRC-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.39
Rot. Bonds5

About 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide

1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide (PubChem CID 71986862) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide.

Molecular Properties

Compound Name1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide
PubChem CID71986862
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide
SMILESN#CCCCCN1CCc2ccc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H17N3O2S/c14-7-2-1-3-8-16-9-6-11-4-5-12(10-13(11)16)19(15,17)18/h4-5,10H,1-3,6,8-9H2,(H2,15,17,18)
InChIKeyYGCGFZWXEULMRC-UHFFFAOYSA-N
XLogP1.39
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide?
The IUPAC name of 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide (CID 71986862) is 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide.
What is the SMILES notation for 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide?
The canonical SMILES for 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide is N#CCCCCN1CCc2ccc(S(N)(=O)=O)cc21.
What is the InChIKey of 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide?
The InChIKey is YGCGFZWXEULMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-7-2-1-3-8-16-9-6-11-4-5-12(10-13(11)16)19(15,17)18/h4-5,10H,1-3,6,8-9H2,(H2,15,17,18).
What are the key properties of 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide?
1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide has a molecular weight of 279.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-2,3-dihydroindole-6-sulfonamide is sourced from PubChem (CID 71986862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).