2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile

C21H14N2OS — CID 977306

IUPAC2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C21H14N2OS/c22-12-15-6-1-2-7-16(15)13-23-14-18(17-8-3-4-9-19(17)23)21(24)20-10-5-11-25-20/h1-11,14H,13H2
InChIKeyUWGRSYSEKCDLNK-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.85
Rot. Bonds4

About 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile

2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile (PubChem CID 977306) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile
PubChem CID977306
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C21H14N2OS/c22-12-15-6-1-2-7-16(15)13-23-14-18(17-8-3-4-9-19(17)23)21(24)20-10-5-11-25-20/h1-11,14H,13H2
InChIKeyUWGRSYSEKCDLNK-UHFFFAOYSA-N
XLogP4.85
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile (CID 977306) is 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile?
The InChIKey is UWGRSYSEKCDLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c22-12-15-6-1-2-7-16(15)13-23-14-18(17-8-3-4-9-19(17)23)21(24)20-10-5-11-25-20/h1-11,14H,13H2.
What are the key properties of 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile?
2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile has a molecular weight of 342.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(thiophene-2-carbonyl)indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 977306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).