7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile

C21H18N2O3S — CID 11509111

IUPAC7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(O)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C21H18N2O3S/c1-2-27(25,26)23-20-8-7-19(24)11-18(20)12-21(23)16-6-5-15-4-3-14(13-22)9-17(15)10-16/h3-11,21,24H,2,12H2,1H3
InChIKeyNDMHGUBYGAHFCH-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.87
Rot. Bonds3

About 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile

7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile (PubChem CID 11509111) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile
PubChem CID11509111
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(O)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C21H18N2O3S/c1-2-27(25,26)23-20-8-7-19(24)11-18(20)12-21(23)16-6-5-15-4-3-14(13-22)9-17(15)10-16/h3-11,21,24H,2,12H2,1H3
InChIKeyNDMHGUBYGAHFCH-UHFFFAOYSA-N
XLogP3.87
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile?
The IUPAC name of 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile (CID 11509111) is 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile.
What is the SMILES notation for 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile?
The canonical SMILES for 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile is CCS(=O)(=O)N1c2ccc(O)cc2CC1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile?
The InChIKey is NDMHGUBYGAHFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-2-27(25,26)23-20-8-7-19(24)11-18(20)12-21(23)16-6-5-15-4-3-14(13-22)9-17(15)10-16/h3-11,21,24H,2,12H2,1H3.
What are the key properties of 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile?
7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile has a molecular weight of 378.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile is sourced from PubChem (CID 11509111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).