7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile

C27H27ClN2O3S — CID 139880565

IUPAC7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OC3CCC(Cl)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C27H27ClN2O3S/c1-2-34(31,32)30-26-12-11-25(33-24-9-7-23(28)8-10-24)15-22(26)16-27(30)20-6-5-19-4-3-18(17-29)13-21(19)14-20/h3-6,11-15,23-24,27H,2,7-10,16H2,1H3
InChIKeyYKINEIPZKMZGKR-UHFFFAOYSA-N
MW495.04 g/mol
LogP6.09
Rot. Bonds5

About 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile

7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile (PubChem CID 139880565) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
PubChem CID139880565
Molecular FormulaC27H27ClN2O3S
Molecular Weight495.04 g/mol
Exact Mass494.14
IUPAC Name7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
SMILESCCS(=O)(=O)N1c2ccc(OC3CCC(Cl)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C27H27ClN2O3S/c1-2-34(31,32)30-26-12-11-25(33-24-9-7-23(28)8-10-24)15-22(26)16-27(30)20-6-5-19-4-3-18(17-29)13-21(19)14-20/h3-6,11-15,23-24,27H,2,7-10,16H2,1H3
InChIKeyYKINEIPZKMZGKR-UHFFFAOYSA-N
XLogP6.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-[5-(azetidin-3-yloxy)-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
CID 11524865
7-[(2R)-1-ethylsulfonyl-5-(methoxymethoxy)-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile
CID 11654731
tert-butyl 4-[[6-chloro-2-(7-cyanonaphthalen-2-yl)-1-(2-ethoxy-2-oxoethyl)sulfonyl-2,3-dihydroindol-5-yl]oxy]piperidine-1-carboxylate
CID 139880535
7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide
CID 139880563
7-[5-[[(2S)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide
CID 139880534
tert-butyl 4-[4-[(7-cyanonaphthalene-2-carbonyl)-methylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392242
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392227
tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392236
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392233
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
CID 15392235
butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 67595996

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The IUPAC name of 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile (CID 139880565) is 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile is CCS(=O)(=O)N1c2ccc(OC3CCC(Cl)CC3)cc2CC1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
The InChIKey is YKINEIPZKMZGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-2-34(31,32)30-26-12-11-25(33-24-9-7-23(28)8-10-24)15-22(26)16-27(30)20-6-5-19-4-3-18(17-29)13-21(19)14-20/h3-6,11-15,23-24,27H,2,7-10,16H2,1H3.
What are the key properties of 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile?
7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile has a molecular weight of 495.04 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-chlorocyclohexyl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 139880565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).