ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C36H40N2O7 — CID 162829663

IUPACethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1
InChIInChI=1S/C36H40N2O7/c1-4-43-35(40)31-17-25(21-6-8-28(39)24(16-21)20-5-7-27-22(15-20)9-14-38-27)33-30(44-31)19-29-26(34(33)42-3)18-32(45-29)36(2,41)23-10-12-37-13-11-23/h5,7,9,14-15,17,19,23-24,32,37-38,41H,4,6,8,10-13,16,18H2,1-3H3/b25-21-/t24-,32-,36+/m0/s1
InChIKeyTYGIDTCCHXADBK-ILTKPIDOSA-N
MW612.72 g/mol
LogP5.36
Rot. Bonds6

About ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162829663) has the molecular formula C36H40N2O7 and a molecular weight of 612.72 g/mol. Its IUPAC name is ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
PubChem CID162829663
Molecular FormulaC36H40N2O7
Molecular Weight612.72 g/mol
Exact Mass612.28
IUPAC Nameethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
SMILESCCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1
InChIInChI=1S/C36H40N2O7/c1-4-43-35(40)31-17-25(21-6-8-28(39)24(16-21)20-5-7-27-22(15-20)9-14-38-27)33-30(44-31)19-29-26(34(33)42-3)18-32(45-29)36(2,41)23-10-12-37-13-11-23/h5,7,9,14-15,17,19,23-24,32,37-38,41H,4,6,8,10-13,16,18H2,1-3H3/b25-21-/t24-,32-,36+/m0/s1
InChIKeyTYGIDTCCHXADBK-ILTKPIDOSA-N
XLogP5.36
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-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 (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The IUPAC name of ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162829663) is ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.
What is the SMILES notation for ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The canonical SMILES for ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1.
What is the InChIKey of ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
The InChIKey is TYGIDTCCHXADBK-ILTKPIDOSA-N. The full InChI is InChI=1S/C36H40N2O7/c1-4-43-35(40)31-17-25(21-6-8-28(39)24(16-21)20-5-7-27-22(15-20)9-14-38-27)33-30(44-31)19-29-26(34(33)42-3)18-32(45-29)36(2,41)23-10-12-37-13-11-23/h5,7,9,14-15,17,19,23-24,32,37-38,41H,4,6,8,10-13,16,18H2,1-3H3/b25-21-/t24-,32-,36+/m0/s1.
What are the key properties of ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?
ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 612.72 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5Z)-2-[(1R)-1-hydroxy-1-piperidin-4-ylethyl]-5-[(3S)-3-(1H-indol-5-yl)-4-oxocyclohexylidene]-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162829663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).