[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate

C31H29NO8 — CID 95397783

IUPAC[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
SMILESCCn1cc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc(C)c3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C31H29NO8/c1-7-32-16-19(22-14-20(35-3)8-9-23(22)32)13-25-29(33)28-17(2)10-21(15-24(28)40-25)39-31(34)18-11-26(36-4)30(38-6)27(12-18)37-5/h8-16H,7H2,1-6H3/b25-13-
InChIKeyQLERNYWFAXDSFO-MXAYSNPKSA-N
MW543.57 g/mol
LogP5.84
Rot. Bonds8

About [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate

[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate (PubChem CID 95397783) has the molecular formula C31H29NO8 and a molecular weight of 543.57 g/mol. Its IUPAC name is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
PubChem CID95397783
Molecular FormulaC31H29NO8
Molecular Weight543.57 g/mol
Exact Mass543.19
IUPAC Name[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
SMILESCCn1cc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc(C)c3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C31H29NO8/c1-7-32-16-19(22-14-20(35-3)8-9-23(22)32)13-25-29(33)28-17(2)10-21(15-24(28)40-25)39-31(34)18-11-26(36-4)30(38-6)27(12-18)37-5/h8-16H,7H2,1-6H3/b25-13-
InChIKeyQLERNYWFAXDSFO-MXAYSNPKSA-N
XLogP5.84
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398341
[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397774
[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397681
2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 35494269
[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 68553475
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398714
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid
CID 68559624
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397683
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate (CID 95397783) is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate is CCn1cc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc(C)c3C2=O)c2cc(OC)ccc21.
What is the InChIKey of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is QLERNYWFAXDSFO-MXAYSNPKSA-N. The full InChI is InChI=1S/C31H29NO8/c1-7-32-16-19(22-14-20(35-3)8-9-23(22)32)13-25-29(33)28-17(2)10-21(15-24(28)40-25)39-31(34)18-11-26(36-4)30(38-6)27(12-18)37-5/h8-16H,7H2,1-6H3/b25-13-.
What are the key properties of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 543.57 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 95397783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).