4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile

C22H16N2O3S — CID 66758031

IUPAC4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1
InChIInChI=1S/C22H16N2O3S/c1-27-19-9-11-20(12-10-19)28(25,26)24-14-13-18-3-2-4-21(22(18)24)17-7-5-16(15-23)6-8-17/h2-14H,1H3
InChIKeyLJAWKWLTISFFBK-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.43
Rot. Bonds4

About 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile

4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile (PubChem CID 66758031) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile
PubChem CID66758031
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1
InChIInChI=1S/C22H16N2O3S/c1-27-19-9-11-20(12-10-19)28(25,26)24-14-13-18-3-2-4-21(22(18)24)17-7-5-16(15-23)6-8-17/h2-14H,1H3
InChIKeyLJAWKWLTISFFBK-UHFFFAOYSA-N
XLogP4.43
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile
CID 123968185
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
4-methoxy(13C)benzonitrile
CID 175991125
1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155
1-(4-methoxyphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine
CID 66757813
4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175995945
4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 52934704
2-amino-6-(4-methoxyphenyl)benzonitrile
CID 146018328
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
2,4-bis(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylindole
CID 102128726
4-[2-(4-methoxyphenyl)sulfinyl-3-pyridinyl]benzonitrile
CID 53359817
1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
CID 46890868

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile?
The IUPAC name of 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile (CID 66758031) is 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile is COc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile?
The InChIKey is LJAWKWLTISFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-27-19-9-11-20(12-10-19)28(25,26)24-14-13-18-3-2-4-21(22(18)24)17-7-5-16(15-23)6-8-17/h2-14H,1H3.
What are the key properties of 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile?
4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile is sourced from PubChem (CID 66758031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).