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

C46H58N2O11 — CID 163167360

About ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163167360) has the molecular formula C46H58N2O11 and a molecular weight of 814.97 g/mol. Its IUPAC name is ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163167360
• Molecular Formula: C46H58N2O11
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.40
• IUPAC Name: ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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(OCCCO)c3c(c(CO)c2O1)OC(C(C)(O)C1CCN(CCCOC)C(CC)C1)C3
• InChI: InChI=1S/C46H58N2O11/c1-5-31-23-30(14-17-48(31)16-7-19-55-4)46(3,54)38-24-33-41(58-38)35(26-51)43-40(42(33)57-20-8-18-49)39(34(25-50)44(59-43)45(53)56-6-2)29-10-12-37(52)32(22-29)27-9-11-36-28(21-27)13-15-47-36/h9,11,13,21,25,30-32,38,49,51,54H,5-8,10,12,14-20,22-24,26H2,1-4H3
• InChIKey: TZCWJEKUBQKIAT-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 173.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163167360) is ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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(OCCCO)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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is TZCWJEKUBQKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N2O11/c1-5-31-23-30(14-17-48(31)16-7-19-55-4)46(3,54)38-24-33-41(58-38)35(26-51)43-40(42(33)57-20-8-18-49)39(34(25-50)44(59-43)45(53)56-6-2)29-10-12-37(52)32(22-29)27-9-11-36-28(21-27)13-15-47-36/h9,11,13,21,25,30-32,38,49,51,54H,5-8,10,12,14-20,22-24,26H2,1-4H3.

What are the key properties of ethyl 2-[1-[2-ethyl-1-(3-methoxypropyl)piperidin-4-yl]-1-hydroxyethyl]-6-formyl-9-(hydroxymethyl)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 814.97 g/mol, XLogP of 3.63, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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)-4-(3-hydroxypropoxy)-5-[3-(2H-indol-5-yl)-4-oxocyclohexylidene]-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163167360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).