3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride

C28H39Cl2N5O3S — CID 23659783

IUPAC3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C(\CC)C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC)c1
InChIInChI=1S/C28H37N5O3S.2ClH/c1-4-21(15-20-7-6-8-22(16-20)28(30)31)27-18-23-17-25(9-10-26(23)33(27)37(34,35)5-2)36-24-11-13-32(14-12-24)19(3)29;;/h6-10,15-17,24,27,29H,4-5,11-14,18H2,1-3H3,(H3,30,31);2*1H/b21-15+,29-19+;;
InChIKeyHSDYUXFAYPIYSS-AEGDNFRISA-N
MW596.63 g/mol
LogP5.23
Rot. Bonds8

About 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride

3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride (PubChem CID 23659783) has the molecular formula C28H39Cl2N5O3S and a molecular weight of 596.63 g/mol. Its IUPAC name is 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride
PubChem CID23659783
Molecular FormulaC28H39Cl2N5O3S
Molecular Weight596.63 g/mol
Exact Mass595.22
IUPAC Name3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C(\CC)C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC)c1
InChIInChI=1S/C28H37N5O3S.2ClH/c1-4-21(15-20-7-6-8-22(16-20)28(30)31)27-18-23-17-25(9-10-26(23)33(27)37(34,35)5-2)36-24-11-13-32(14-12-24)19(3)29;;/h6-10,15-17,24,27,29H,4-5,11-14,18H2,1-3H3,(H3,30,31);2*1H/b21-15+,29-19+;;
InChIKeyHSDYUXFAYPIYSS-AEGDNFRISA-N
XLogP5.23
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.23
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-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide
CID 139910750
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
CID 23659198
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
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
2-[[3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69491511
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
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]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride
CID 10189857
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
CID 69489027
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[2-chloro-4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 22181003

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]but-1-enyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride (CID 23659783) is 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C(\CC)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]but-1-enyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is HSDYUXFAYPIYSS-AEGDNFRISA-N. The full InChI is InChI=1S/C28H37N5O3S.2ClH/c1-4-21(15-20-7-6-8-22(16-20)28(30)31)27-18-23-17-25(9-10-26(23)33(27)37(34,35)5-2)36-24-11-13-32(14-12-24)19(3)29;;/h6-10,15-17,24,27,29H,4-5,11-14,18H2,1-3H3,(H3,30,31);2*1H/b21-15+,29-19+;;.
What are the key properties of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride?
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]but-1-enyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 596.63 g/mol, XLogP of 5.23, 8 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]but-1-enyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 23659783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).