2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid

C26H31N5O6S — CID 135487779

IUPAC2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H31N5O6S/c1-16(27)30-10-8-21(9-11-30)37-22-5-6-23-19(14-22)13-20(31(23)38(35,36)15-25(33)34)4-2-17-12-18(26(28)29)3-7-24(17)32/h2-7,12,14,20-21,27,32H,8-11,13,15H2,1H3,(H3,28,29)(H,33,34)/b4-2+,27-16+
InChIKeyQEANYZQLUDFOKO-AZUMJISJSA-N
MW541.63 g/mol
LogP2.38
Rot. Bonds8

About 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid

2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid (PubChem CID 135487779) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid
PubChem CID135487779
Molecular FormulaC26H31N5O6S
Molecular Weight541.63 g/mol
Exact Mass541.20
IUPAC Name2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H31N5O6S/c1-16(27)30-10-8-21(9-11-30)37-22-5-6-23-19(14-22)13-20(31(23)38(35,36)15-25(33)34)4-2-17-12-18(26(28)29)3-7-24(17)32/h2-7,12,14,20-21,27,32H,8-11,13,15H2,1H3,(H3,28,29)(H,33,34)/b4-2+,27-16+
InChIKeyQEANYZQLUDFOKO-AZUMJISJSA-N
XLogP2.38
TPSA181.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 52.38
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid?
The IUPAC name of 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid (CID 135487779) is 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid is [H]/N=C(\N)c1ccc(O)c(/C=C/C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid?
The InChIKey is QEANYZQLUDFOKO-AZUMJISJSA-N. The full InChI is InChI=1S/C26H31N5O6S/c1-16(27)30-10-8-21(9-11-30)37-22-5-6-23-19(14-22)13-20(31(23)38(35,36)15-25(33)34)4-2-17-12-18(26(28)29)3-7-24(17)32/h2-7,12,14,20-21,27,32H,8-11,13,15H2,1H3,(H3,28,29)(H,33,34)/b4-2+,27-16+.
What are the key properties of 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid?
2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid has a molecular weight of 541.63 g/mol, XLogP of 2.38, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetic acid is sourced from PubChem (CID 135487779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).