methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

C26H27FN2O3S — CID 143917684

IUPACmethyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc3c(cc2N(CC(C)F)Sc2ccccn2)CCC3)cc1
InChIInChI=1S/C26H27FN2O3S/c1-18(27)16-29(33-25-8-3-4-13-28-25)23-14-21-6-5-7-22(21)15-24(23)32-17-19-9-11-20(12-10-19)26(30)31-2/h3-4,8-15,18H,5-7,16-17H2,1-2H3
InChIKeyZCUZONPWNIYSFO-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.81
Rot. Bonds9

About methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (PubChem CID 143917684) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
PubChem CID143917684
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Namemethyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc3c(cc2N(CC(C)F)Sc2ccccn2)CCC3)cc1
InChIInChI=1S/C26H27FN2O3S/c1-18(27)16-29(33-25-8-3-4-13-28-25)23-14-21-6-5-7-22(21)15-24(23)32-17-19-9-11-20(12-10-19)26(30)31-2/h3-4,8-15,18H,5-7,16-17H2,1-2H3
InChIKeyZCUZONPWNIYSFO-UHFFFAOYSA-N
XLogP5.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[6-[2,2-difluoroethyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
CID 143917730
methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
CID 143492972
6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid
CID 143917747
N-[(2S)-2-fluoropropyl]-N-[6-[(4-formylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]pyridine-2-sulfonamide
CID 88911049
sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
CID 58398389
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
methyl 4-[[2-[[(2S)-3-fluoro-2-methylpropyl]-pyridin-2-ylsulfonylamino]-4,5-dimethylphenoxy]methyl]benzoate
CID 58398438
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate
CID 143493101
methyl 4-[(4-amino-2-fluorophenoxy)methyl]benzoate
CID 43259245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (CID 143917684) is methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2cc3c(cc2N(CC(C)F)Sc2ccccn2)CCC3)cc1.
What is the InChIKey of methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?
The InChIKey is ZCUZONPWNIYSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-18(27)16-29(33-25-8-3-4-13-28-25)23-14-21-6-5-7-22(21)15-24(23)32-17-19-9-11-20(12-10-19)26(30)31-2/h3-4,8-15,18H,5-7,16-17H2,1-2H3.
What are the key properties of methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?
methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate has a molecular weight of 466.58 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[2-fluoropropyl(pyridin-2-ylsulfanyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is sourced from PubChem (CID 143917684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).