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

C28H37N5O4S — CID 139910750

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

3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide (PubChem CID 139910750) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide
• PubChem CID: 139910750
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(/C=C(/COC)C2Cc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc3N2S(=O)(=O)CC)c1
• InChI: InChI=1S/C28H37N5O4S/c1-4-38(34,35)33-26-9-8-25(37-24-10-12-32(13-11-24)19(2)29)16-22(26)17-27(33)23(18-36-3)15-20-6-5-7-21(14-20)28(30)31/h5-9,14-16,24,27,29H,4,10-13,17-18H2,1-3H3,(H3,30,31)/b23-15-,29-19+
• InChIKey: VYQBYVAFRIHHEX-JIXKEZNKSA-N
• XLogP: 3.62
• TPSA: 132.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-3-methoxyprop-1-enyl]benzenecarboximidamide?

The IUPAC name of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide (CID 139910750) is 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide.

What is the SMILES notation for 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide?

The canonical SMILES for 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=C(/COC)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]-3-methoxyprop-1-enyl]benzenecarboximidamide?

The InChIKey is VYQBYVAFRIHHEX-JIXKEZNKSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-4-38(34,35)33-26-9-8-25(37-24-10-12-32(13-11-24)19(2)29)16-22(26)17-27(33)23(18-36-3)15-20-6-5-7-21(14-20)28(30)31/h5-9,14-16,24,27,29H,4,10-13,17-18H2,1-3H3,(H3,30,31)/b23-15-,29-19+.

What are the key properties of 3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide?

3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide has a molecular weight of 539.70 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-methoxyprop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 139910750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).