ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C44H54N2O10 — CID 163140764

About ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163140764) has the molecular formula C44H54N2O10 and a molecular weight of 770.92 g/mol. Its IUPAC name is ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163140764
• Molecular Formula: C44H54N2O10
• Molecular Weight: 770.92 g/mol
• Exact Mass: 770.38
• IUPAC Name: ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(O)C1CCN(CCCOC)C(CC)C1)C3
• InChI: InChI=1S/C44H54N2O10/c1-6-29-21-28(14-17-46(29)16-8-18-52-4)44(3,51)36-22-31-39(55-36)33(24-48)41-38(40(31)53-5)37(32(23-47)42(56-41)43(50)54-7-2)27-10-12-35(49)30(20-27)25-9-11-34-26(19-25)13-15-45-34/h9,11,13,19,23,28-30,36,48,51H,6-8,10,12,14-18,20-22,24H2,1-5H3
• InChIKey: JSCACRLBGBNMRL-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.92
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163140764) is ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C(C=O)C(=C2CCC(=O)C(c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(O)C1CCN(CCCOC)C(CC)C1)C3.

What is the InChIKey of ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is JSCACRLBGBNMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O10/c1-6-29-21-28(14-17-46(29)16-8-18-52-4)44(3,51)36-22-31-39(55-36)33(24-48)41-38(40(31)53-5)37(32(23-47)42(56-41)43(50)54-7-2)27-10-12-35(49)30(20-27)25-9-11-34-26(19-25)13-15-45-34/h9,11,13,19,23,28-30,36,48,51H,6-8,10,12,14-18,20-22,24H2,1-5H3.

What are the key properties of ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 770.92 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163140764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).