3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide

C26H33N5O3S — CID 23659198

IUPAC3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC)c1
InChIInChI=1S/C26H33N5O3S/c1-3-35(32,33)31-22(8-7-19-5-4-6-20(15-19)26(28)29)16-21-17-24(9-10-25(21)31)34-23-11-13-30(14-12-23)18(2)27/h4-10,15,17,22-23,27H,3,11-14,16H2,1-2H3,(H3,28,29)/b8-7+,27-18+
InChIKeyTZONQWOAMWEOKH-JEHXMUEUSA-N
MW495.65 g/mol
LogP3.61
Rot. Bonds7

About 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide

3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide (PubChem CID 23659198) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
PubChem CID23659198
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC)c1
InChIInChI=1S/C26H33N5O3S/c1-3-35(32,33)31-22(8-7-19-5-4-6-20(15-19)26(28)29)16-21-17-24(9-10-25(21)31)34-23-11-13-30(14-12-23)18(2)27/h4-10,15,17,22-23,27H,3,11-14,16H2,1-2H3,(H3,28,29)/b8-7+,27-18+
InChIKeyTZONQWOAMWEOKH-JEHXMUEUSA-N
XLogP3.61
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride
CID 139910712
ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 74082067
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride
CID 23659783
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
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide
CID 139910750
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-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-1-(2-ethoxy-2-oxoethyl)sulfonyl-5-piperidin-4-yloxy-2,3-dihydroindole-6-carboxylate
CID 23661246
7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide
CID 139880563
ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-4-fluoro-5-piperidin-4-yloxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 23661243
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-methylphenyl]sulfamoyl]acetate
CID 10302953

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide (CID 23659198) is 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC)c1.
What is the InChIKey of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide?
The InChIKey is TZONQWOAMWEOKH-JEHXMUEUSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-3-35(32,33)31-22(8-7-19-5-4-6-20(15-19)26(28)29)16-21-17-24(9-10-25(21)31)34-23-11-13-30(14-12-23)18(2)27/h4-10,15,17,22-23,27H,3,11-14,16H2,1-2H3,(H3,28,29)/b8-7+,27-18+.
What are the key properties of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide?
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide has a molecular weight of 495.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 23659198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).