3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride

C25H33Cl2N5O3S — CID 139910712

IUPAC3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])C4)ccc3N2S(=O)(=O)CC)c1
InChIInChI=1S/C25H31N5O3S.2ClH/c1-3-34(31,32)30-21(8-7-18-5-4-6-19(13-18)25(27)28)14-20-15-22(9-10-24(20)30)33-23-11-12-29(16-23)17(2)26;;/h4-10,13,15,21,23,26H,3,11-12,14,16H2,1-2H3,(H3,27,28);2*1H/b8-7+,26-17+;;
InChIKeyJHPINNAIQGCQAO-SONSQPQUSA-N
MW554.54 g/mol
LogP4.06
Rot. Bonds7

About 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride

3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride (PubChem CID 139910712) has the molecular formula C25H33Cl2N5O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride
PubChem CID139910712
Molecular FormulaC25H33Cl2N5O3S
Molecular Weight554.54 g/mol
Exact Mass553.17
IUPAC Name3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])C4)ccc3N2S(=O)(=O)CC)c1
InChIInChI=1S/C25H31N5O3S.2ClH/c1-3-34(31,32)30-21(8-7-18-5-4-6-19(13-18)25(27)28)14-20-15-22(9-10-24(20)30)33-23-11-12-29(16-23)17(2)26;;/h4-10,13,15,21,23,26H,3,11-12,14,16H2,1-2H3,(H3,27,28);2*1H/b8-7+,26-17+;;
InChIKeyJHPINNAIQGCQAO-SONSQPQUSA-N
XLogP4.06
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.06
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]ethenyl]benzenecarboximidamide
CID 23659198
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
7-[6-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-3,4-dihydro-2H-quinolin-2-yl]naphthalene-2-carboximidamide
CID 139880563
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-[(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
7-[5-[[(2R)-1-ethanimidoylpyrrolidin-2-yl]methoxy]-1-ethylsulfonyl-2,3-dihydroindol-2-yl]naphthalene-2-carboximidamide;dihydrochloride
CID 139880575

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride (CID 139910712) is 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])C4)ccc3N2S(=O)(=O)CC)c1.
What is the InChIKey of 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is JHPINNAIQGCQAO-SONSQPQUSA-N. The full InChI is InChI=1S/C25H31N5O3S.2ClH/c1-3-34(31,32)30-21(8-7-18-5-4-6-19(13-18)25(27)28)14-20-15-22(9-10-24(20)30)33-23-11-12-29(16-23)17(2)26;;/h4-10,13,15,21,23,26H,3,11-12,14,16H2,1-2H3,(H3,27,28);2*1H/b8-7+,26-17+;;.
What are the key properties of 3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride?
3-[(E)-2-[5-(1-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 554.54 g/mol, XLogP of 4.06, 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-ethanimidoylpyrrolidin-3-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 139910712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).