(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one

C27H30N2O4 — CID 35494317

IUPAC(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCC[C@H](C)C3)C2=O)c2cc(OC)ccc21
InChIInChI=1S/C27H30N2O4/c1-4-29-15-18(21-13-19(32-3)7-9-23(21)29)12-25-26(31)20-8-10-24(30)22(27(20)33-25)16-28-11-5-6-17(2)14-28/h7-10,12-13,15,17,30H,4-6,11,14,16H2,1-3H3/b25-12-/t17-/m0/s1
InChIKeyCYWOHMRXGGESRQ-MHBHXDGASA-N
MW446.55 g/mol
LogP5.22
Rot. Bonds5

About (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one

(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (PubChem CID 35494317) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
PubChem CID35494317
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCC[C@H](C)C3)C2=O)c2cc(OC)ccc21
InChIInChI=1S/C27H30N2O4/c1-4-29-15-18(21-13-19(32-3)7-9-23(21)29)12-25-26(31)20-8-10-24(30)22(27(20)33-25)16-28-11-5-6-17(2)14-28/h7-10,12-13,15,17,30H,4-6,11,14,16H2,1-3H3/b25-12-/t17-/m0/s1
InChIKeyCYWOHMRXGGESRQ-MHBHXDGASA-N
XLogP5.22
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494331
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493957
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
6-hydroxy-2-[(5-methylfuran-2-yl)methylidene]-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859892
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
6-hydroxy-2-(1H-indol-3-ylmethylidene)-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4888450
2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163117688
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274853
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one (CID 35494317) is (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCC[C@H](C)C3)C2=O)c2cc(OC)ccc21.
What is the InChIKey of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
The InChIKey is CYWOHMRXGGESRQ-MHBHXDGASA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-29-15-18(21-13-19(32-3)7-9-23(21)29)12-25-26(31)20-8-10-24(30)22(27(20)33-25)16-28-11-5-6-17(2)14-28/h7-10,12-13,15,17,30H,4-6,11,14,16H2,1-3H3/b25-12-/t17-/m0/s1.
What are the key properties of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one?
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one has a molecular weight of 446.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 35494317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).