2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile

C18H18N2O3S — CID 135032617

IUPAC2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](CC#N)[C@@H]2CO)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)24(22,23)20-17-5-3-2-4-15(17)16(10-11-19)18(20)12-21/h2-9,16,18,21H,10,12H2,1H3/t16-,18+/m1/s1
InChIKeyDISAEVYCFCLVBK-AEFFLSMTSA-N
MW342.42 g/mol
LogP2.56
Rot. Bonds4

About 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile

2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile (PubChem CID 135032617) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
PubChem CID135032617
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](CC#N)[C@@H]2CO)cc1
InChIInChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)24(22,23)20-17-5-3-2-4-15(17)16(10-11-19)18(20)12-21/h2-9,16,18,21H,10,12H2,1H3/t16-,18+/m1/s1
InChIKeyDISAEVYCFCLVBK-AEFFLSMTSA-N
XLogP2.56
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile?
The IUPAC name of 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile (CID 135032617) is 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile?
The canonical SMILES for 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](CC#N)[C@@H]2CO)cc1.
What is the InChIKey of 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile?
The InChIKey is DISAEVYCFCLVBK-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13-6-8-14(9-7-13)24(22,23)20-17-5-3-2-4-15(17)16(10-11-19)18(20)12-21/h2-9,16,18,21H,10,12H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile?
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile is sourced from PubChem (CID 135032617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).