[4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate

C37H49N3O8 — CID 67361931

About [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate

[4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 67361931) has the molecular formula C37H49N3O8 and a molecular weight of 663.81 g/mol. Its IUPAC name is [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
• PubChem CID: 67361931
• Molecular Formula: C37H49N3O8
• Molecular Weight: 663.81 g/mol
• Exact Mass: 663.35
• IUPAC Name: [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate
• SMILES: CCOCCCOc1ccc2c(COc3cccc4[nH]c(OC(=O)NC5CCC(O)(CCN6CC[C@H](O)[C@@H](C)C6)CC5)cc34)coc2c1
• InChI: InChI=1S/C37H49N3O8/c1-3-44-18-5-19-45-28-8-9-29-26(24-47-34(29)20-28)23-46-33-7-4-6-31-30(33)21-35(39-31)48-36(42)38-27-10-13-37(43,14-11-27)15-17-40-16-12-32(41)25(2)22-40/h4,6-9,20-21,24-25,27,32,39,41,43H,3,5,10-19,22-23H2,1-2H3,(H,38,42)/t25-,27?,32-,37?/m0/s1
• InChIKey: ZVHAIUQGNYHNLG-QDOULJGKSA-N
• XLogP: 6.15
• TPSA: 138.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.81
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?

The IUPAC name of [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate (CID 67361931) is [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate.

What is the SMILES notation for [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?

The canonical SMILES for [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate is CCOCCCOc1ccc2c(COc3cccc4[nH]c(OC(=O)NC5CCC(O)(CCN6CC[C@H](O)[C@@H](C)C6)CC5)cc34)coc2c1.

What is the InChIKey of [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?

The InChIKey is ZVHAIUQGNYHNLG-QDOULJGKSA-N. The full InChI is InChI=1S/C37H49N3O8/c1-3-44-18-5-19-45-28-8-9-29-26(24-47-34(29)20-28)23-46-33-7-4-6-31-30(33)21-35(39-31)48-36(42)38-27-10-13-37(43,14-11-27)15-17-40-16-12-32(41)25(2)22-40/h4,6-9,20-21,24-25,27,32,39,41,43H,3,5,10-19,22-23H2,1-2H3,(H,38,42)/t25-,27?,32-,37?/m0/s1.

What are the key properties of [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate?

[4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 663.81 g/mol, XLogP of 6.15, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(3-ethoxypropoxy)-1-benzofuran-3-yl]methoxy]-1H-indol-2-yl] N-[4-hydroxy-4-[2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 67361931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).