1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile

C20H17N3O3 — CID 90655070

IUPAC1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile
SMILESC[C@](O)(COc1ccccc1C#N)C(=O)N1CCc2c(C#N)cccc21
InChIInChI=1S/C20H17N3O3/c1-20(25,13-26-18-8-3-2-5-15(18)12-22)19(24)23-10-9-16-14(11-21)6-4-7-17(16)23/h2-8,25H,9-10,13H2,1H3/t20-/m0/s1
InChIKeySKDVDQLYZLGNFP-FQEVSTJZSA-N
MW347.37 g/mol
LogP2.15
Rot. Bonds4

About 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile

1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile (PubChem CID 90655070) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile
PubChem CID90655070
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile
SMILESC[C@](O)(COc1ccccc1C#N)C(=O)N1CCc2c(C#N)cccc21
InChIInChI=1S/C20H17N3O3/c1-20(25,13-26-18-8-3-2-5-15(18)12-22)19(24)23-10-9-16-14(11-21)6-4-7-17(16)23/h2-8,25H,9-10,13H2,1H3/t20-/m0/s1
InChIKeySKDVDQLYZLGNFP-FQEVSTJZSA-N
XLogP2.15
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile?
The IUPAC name of 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile (CID 90655070) is 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile?
The canonical SMILES for 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile is C[C@](O)(COc1ccccc1C#N)C(=O)N1CCc2c(C#N)cccc21.
What is the InChIKey of 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile?
The InChIKey is SKDVDQLYZLGNFP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-20(25,13-26-18-8-3-2-5-15(18)12-22)19(24)23-10-9-16-14(11-21)6-4-7-17(16)23/h2-8,25H,9-10,13H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile?
1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(2-cyanophenoxy)-2-hydroxy-2-methylpropanoyl]-2,3-dihydroindole-4-carbonitrile is sourced from PubChem (CID 90655070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).