ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C36H41NO9 — CID 162838420

IUPACethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCCOc1c2c(c(CO)c3c1C(=C1CC(CO)C(=O)C(c4ccc5[nH]ccc5c4)C1)C=C(C(=O)OCC)O3)OC(C(C)(C)O)C2
InChIInChI=1S/C36H41NO9/c1-5-11-44-33-25-16-29(36(3,4)42)46-32(25)26(18-39)34-30(33)23(15-28(45-34)35(41)43-6-2)21-13-22(17-38)31(40)24(14-21)19-7-8-27-20(12-19)9-10-37-27/h7-10,12,15,22,24,29,37-39,42H,5-6,11,13-14,16-18H2,1-4H3
InChIKeyMNOHWFFXUJYYIW-UHFFFAOYSA-N
MW631.72 g/mol
LogP4.87
Rot. Bonds9

About ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162838420) has the molecular formula C36H41NO9 and a molecular weight of 631.72 g/mol. Its IUPAC name is ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162838420
Molecular FormulaC36H41NO9
Molecular Weight631.72 g/mol
Exact Mass631.28
IUPAC Nameethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCCOc1c2c(c(CO)c3c1C(=C1CC(CO)C(=O)C(c4ccc5[nH]ccc5c4)C1)C=C(C(=O)OCC)O3)OC(C(C)(C)O)C2
InChIInChI=1S/C36H41NO9/c1-5-11-44-33-25-16-29(36(3,4)42)46-32(25)26(18-39)34-30(33)23(15-28(45-34)35(41)43-6-2)21-13-22(17-38)31(40)24(14-21)19-7-8-27-20(12-19)9-10-37-27/h7-10,12,15,22,24,29,37-39,42H,5-6,11,13-14,16-18H2,1-4H3
InChIKeyMNOHWFFXUJYYIW-UHFFFAOYSA-N
XLogP4.87
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.72
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162838420) is ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCCOc1c2c(c(CO)c3c1C(=C1CC(CO)C(=O)C(c4ccc5[nH]ccc5c4)C1)C=C(C(=O)OCC)O3)OC(C(C)(C)O)C2.
What is the InChIKey of ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is MNOHWFFXUJYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO9/c1-5-11-44-33-25-16-29(36(3,4)42)46-32(25)26(18-39)34-30(33)23(15-28(45-34)35(41)43-6-2)21-13-22(17-38)31(40)24(14-21)19-7-8-27-20(12-19)9-10-37-27/h7-10,12,15,22,24,29,37-39,42H,5-6,11,13-14,16-18H2,1-4H3.
What are the key properties of ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 631.72 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(1H-indol-5-yl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162838420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).