7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile

C23H22N2O4S — CID 11654731

IUPAC7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OCOC)cc2C[C@@H]1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C23H22N2O4S/c1-3-30(26,27)25-22-9-8-21(29-15-28-2)12-20(22)13-23(25)18-7-6-17-5-4-16(14-24)10-19(17)11-18/h4-12,23H,3,13,15H2,1-2H3/t23-/m1/s1
InChIKeyKQAXYDRAECIRDT-HSZRJFAPSA-N
MW422.51 g/mol
LogP4.15
Rot. Bonds6

About 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile

7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile (PubChem CID 11654731) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
PubChem CID11654731
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OCOC)cc2C[C@@H]1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C23H22N2O4S/c1-3-30(26,27)25-22-9-8-21(29-15-28-2)12-20(22)13-23(25)18-7-6-17-5-4-16(14-24)10-19(17)11-18/h4-12,23H,3,13,15H2,1-2H3/t23-/m1/s1
InChIKeyKQAXYDRAECIRDT-HSZRJFAPSA-N
XLogP4.15
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydrobenzo[g]indole
CID 134946152
[2-(7-Cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl] trifluoromethanesulfonate
CID 16215393
tert-butyl 4-[[(2R)-2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
CID 11497775
7-(1-Ethylsulfonyl-5-hydroxy-2,3-dihydroindol-2-yl)naphthalene-2-carbonitrile
CID 11509111
Tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]azetidine-1-carboxylate
CID 11512125
Tert-butyl 4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 11512564
tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate
CID 11526973
4-[[2-(7-Cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxamide
CID 11533497
Tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 11563242
7-[1-ethylsulfonyl-6-(methoxymethoxy)-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carbonitrile
CID 11575732
Tert-butyl 3-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 11613659
7-[5-(1-Acetylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
CID 11641894

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The IUPAC name of 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile (CID 11654731) is 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile is CCS(=O)(=O)N1c2ccc(OCOC)cc2C[C@@H]1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The InChIKey is KQAXYDRAECIRDT-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-3-30(26,27)25-22-9-8-21(29-15-28-2)12-20(22)13-23(25)18-7-6-17-5-4-16(14-24)10-19(17)11-18/h4-12,23H,3,13,15H2,1-2H3/t23-/m1/s1.
What are the key properties of 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile has a molecular weight of 422.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 11654731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).