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

C30H22ClNO6 — CID 95398341

IUPAC[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCCn1cc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Cl)ccc5o4)cc(C)c3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C30H22ClNO6/c1-4-32-15-18(22-13-20(35-3)6-7-23(22)32)12-26-29(33)28-16(2)9-21(14-25(28)38-26)36-30(34)27-11-17-10-19(31)5-8-24(17)37-27/h5-15H,4H2,1-3H3/b26-12-
InChIKeyXBCMGYQAHHVVOQ-ZRGSRPPYSA-N
MW527.96 g/mol
LogP7.21
Rot. Bonds5

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

[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 95398341) has the molecular formula C30H22ClNO6 and a molecular weight of 527.96 g/mol. Its IUPAC name is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID95398341
Molecular FormulaC30H22ClNO6
Molecular Weight527.96 g/mol
Exact Mass527.11
IUPAC Name[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCCn1cc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Cl)ccc5o4)cc(C)c3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C30H22ClNO6/c1-4-32-15-18(22-13-20(35-3)6-7-23(22)32)12-26-29(33)28-16(2)9-21(14-25(28)38-26)36-30(34)27-11-17-10-19(31)5-8-24(17)37-27/h5-15H,4H2,1-3H3/b26-12-
InChIKeyXBCMGYQAHHVVOQ-ZRGSRPPYSA-N
XLogP7.21
TPSA79.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397783
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411
(2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399770
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398401
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398395
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
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
2-[[4-(carboxymethylcarbamoyloxy)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonylamino]acetic acid
CID 68559624

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] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [(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) is [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate is CCn1cc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Cl)ccc5o4)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] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is XBCMGYQAHHVVOQ-ZRGSRPPYSA-N. The full InChI is InChI=1S/C30H22ClNO6/c1-4-32-15-18(22-13-20(35-3)6-7-23(22)32)12-26-29(33)28-16(2)9-21(14-25(28)38-26)36-30(34)27-11-17-10-19(31)5-8-24(17)37-27/h5-15H,4H2,1-3H3/b26-12-.
What are the key properties of [(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate?
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 527.96 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).