ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate

C26H31FN4O5S — CID 23661243

IUPACethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
SMILES[H]/N=C(\N)c1cccc(/C=C/C2Cc3c(ccc(OC4CCNCC4)c3F)N2S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C26H31FN4O5S/c1-2-35-24(32)16-37(33,34)31-19(7-6-17-4-3-5-18(14-17)26(28)29)15-21-22(31)8-9-23(25(21)27)36-20-10-12-30-13-11-20/h3-9,14,19-20,30H,2,10-13,15-16H2,1H3,(H3,28,29)/b7-6+
InChIKeyWRBCRVUAYPKUIW-VOTSOKGWSA-N
MW530.62 g/mol
LogP2.58
Rot. Bonds9

About ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate

ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate (PubChem CID 23661243) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
PubChem CID23661243
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Nameethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
SMILES[H]/N=C(\N)c1cccc(/C=C/C2Cc3c(ccc(OC4CCNCC4)c3F)N2S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C26H31FN4O5S/c1-2-35-24(32)16-37(33,34)31-19(7-6-17-4-3-5-18(14-17)26(28)29)15-21-22(31)8-9-23(25(21)27)36-20-10-12-30-13-11-20/h3-9,14,19-20,30H,2,10-13,15-16H2,1H3,(H3,28,29)/b7-6+
InChIKeyWRBCRVUAYPKUIW-VOTSOKGWSA-N
XLogP2.58
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate
CID 23661246
ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 74082067
ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-6-chloro-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 23659387
ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride
CID 10189857
ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
CID 73450067
ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
CID 18542703
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
CID 23659198
ethyl 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 135794249
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate
CID 73450136
3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride
CID 139910712
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
CID 10302953
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]oxyphenyl]sulfamoyl]acetate
CID 22181164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate?
The IUPAC name of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate (CID 23661243) is ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate.
What is the SMILES notation for ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate?
The canonical SMILES for ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate is [H]/N=C(\N)c1cccc(/C=C/C2Cc3c(ccc(OC4CCNCC4)c3F)N2S(=O)(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate?
The InChIKey is WRBCRVUAYPKUIW-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-2-35-24(32)16-37(33,34)31-19(7-6-17-4-3-5-18(14-17)26(28)29)15-21-22(31)8-9-23(25(21)27)36-20-10-12-30-13-11-20/h3-9,14,19-20,30H,2,10-13,15-16H2,1H3,(H3,28,29)/b7-6+.
What are the key properties of ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate?
ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate has a molecular weight of 530.62 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate is sourced from PubChem (CID 23661243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).