3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile

C21H16N2S — CID 58200691

IUPAC3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2[nH]c(-c3cscc3C)cc2c1
InChIInChI=1S/C21H16N2S/c1-13-7-15(10-22)3-5-18(13)16-4-6-20-17(8-16)9-21(23-20)19-12-24-11-14(19)2/h3-9,11-12,23H,1-2H3
InChIKeyMBDCAQRGCBLDOM-UHFFFAOYSA-N
MW328.44 g/mol
LogP6.05
Rot. Bonds2

About 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile

3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile (PubChem CID 58200691) has the molecular formula C21H16N2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile
PubChem CID58200691
Molecular FormulaC21H16N2S
Molecular Weight328.44 g/mol
Exact Mass328.10
IUPAC Name3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc2[nH]c(-c3cscc3C)cc2c1
InChIInChI=1S/C21H16N2S/c1-13-7-15(10-22)3-5-18(13)16-4-6-20-17(8-16)9-21(23-20)19-12-24-11-14(19)2/h3-9,11-12,23H,1-2H3
InChIKeyMBDCAQRGCBLDOM-UHFFFAOYSA-N
XLogP6.05
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile (CID 58200691) is 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile is Cc1cc(C#N)ccc1-c1ccc2[nH]c(-c3cscc3C)cc2c1.
What is the InChIKey of 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile?
The InChIKey is MBDCAQRGCBLDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2S/c1-13-7-15(10-22)3-5-18(13)16-4-6-20-17(8-16)9-21(23-20)19-12-24-11-14(19)2/h3-9,11-12,23H,1-2H3.
What are the key properties of 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile?
3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile has a molecular weight of 328.44 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(4-methylthiophen-3-yl)-1H-indol-5-yl]benzonitrile is sourced from PubChem (CID 58200691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).