(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one

C27H30N2O4 — CID 35494331

IUPAC(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c2cc(OC)ccc21
InChIInChI=1S/C27H30N2O4/c1-3-29-16-18(21-15-19(32-2)8-10-23(21)29)14-25-26(31)20-9-11-24(30)22(27(20)33-25)17-28-12-6-4-5-7-13-28/h8-11,14-16,30H,3-7,12-13,17H2,1-2H3/b25-14-
InChIKeyRFWKINAAPLKRNK-QFEZKATASA-N
MW446.55 g/mol
LogP5.37
Rot. Bonds5

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

(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 35494331) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID35494331
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c2cc(OC)ccc21
InChIInChI=1S/C27H30N2O4/c1-3-29-16-18(21-15-19(32-2)8-10-23(21)29)14-25-26(31)20-9-11-24(30)22(27(20)33-25)17-28-12-6-4-5-7-13-28/h8-11,14-16,30H,3-7,12-13,17H2,1-2H3/b25-14-
InChIKeyRFWKINAAPLKRNK-QFEZKATASA-N
XLogP5.37
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 ≤ 55.37
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)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 35494317
(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
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 35494201
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274853
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-phenylmethoxy-1-benzofuran-3-one
CID 35494067
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 35494269
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 35494331) is (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one is CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c2cc(OC)ccc21.
What is the InChIKey of (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is RFWKINAAPLKRNK-QFEZKATASA-N. The full InChI is InChI=1S/C27H30N2O4/c1-3-29-16-18(21-15-19(32-2)8-10-23(21)29)14-25-26(31)20-9-11-24(30)22(27(20)33-25)17-28-12-6-4-5-7-13-28/h8-11,14-16,30H,3-7,12-13,17H2,1-2H3/b25-14-.
What are the key properties of (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 446.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 35494331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).