4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile

C22H18N2O3S — CID 66757345

IUPAC4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc(C#N)cc4)c32)cc1
InChIInChI=1S/C22H18N2O3S/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/h2-12H,13-14H2,1H3
InChIKeyFIYJFWSWXBZUDB-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.99
Rot. Bonds4

About 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile

4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile (PubChem CID 66757345) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile
PubChem CID66757345
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc(C#N)cc4)c32)cc1
InChIInChI=1S/C22H18N2O3S/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/h2-12H,13-14H2,1H3
InChIKeyFIYJFWSWXBZUDB-UHFFFAOYSA-N
XLogP3.99
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile?
The IUPAC name of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile (CID 66757345) is 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile is COc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc(C#N)cc4)c32)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile?
The InChIKey is FIYJFWSWXBZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/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/h2-12H,13-14H2,1H3.
What are the key properties of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile?
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile has a molecular weight of 390.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzonitrile is sourced from PubChem (CID 66757345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).