5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile

C17H14N2O2S — CID 151591639

IUPAC5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile
SMILESN#Cc1cc2[nH]cc(S)c2cc1-c1ccc(OCCO)cc1
InChIInChI=1S/C17H14N2O2S/c18-9-12-7-16-15(17(22)10-19-16)8-14(12)11-1-3-13(4-2-11)21-6-5-20/h1-4,7-8,10,19-20,22H,5-6H2
InChIKeyQIPWUAOWZAZXEH-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.37
Rot. Bonds4

About 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile

5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile (PubChem CID 151591639) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile
PubChem CID151591639
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile
SMILESN#Cc1cc2[nH]cc(S)c2cc1-c1ccc(OCCO)cc1
InChIInChI=1S/C17H14N2O2S/c18-9-12-7-16-15(17(22)10-19-16)8-14(12)11-1-3-13(4-2-11)21-6-5-20/h1-4,7-8,10,19-20,22H,5-6H2
InChIKeyQIPWUAOWZAZXEH-UHFFFAOYSA-N
XLogP3.37
TPSA69.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
CID 162335780
CID 162335780
3-formyl-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-6-carbonitrile
CID 86698598
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
6-chloro-5-[4-(2-methoxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765798
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
3-[4-(2-hydroxyethoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 141490730
6-cyano-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-3-carboxylic acid;3-formyl-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indole-6-carbonitrile
CID 157302924
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzonitrile
CID 10572027

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile?
The IUPAC name of 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile (CID 151591639) is 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile?
The canonical SMILES for 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile is N#Cc1cc2[nH]cc(S)c2cc1-c1ccc(OCCO)cc1.
What is the InChIKey of 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile?
The InChIKey is QIPWUAOWZAZXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c18-9-12-7-16-15(17(22)10-19-16)8-14(12)11-1-3-13(4-2-11)21-6-5-20/h1-4,7-8,10,19-20,22H,5-6H2.
What are the key properties of 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile?
5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethoxy)phenyl]-3-sulfanyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 151591639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).