[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate

C25H17NO5 — CID 3601084

IUPAC[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c[nH]c4ccccc24)C3=O)c1
InChIInChI=1S/C25H17NO5/c1-29-17-6-4-5-15(11-17)25(28)30-18-9-10-20-22(13-18)31-23(24(20)27)12-16-14-26-21-8-3-2-7-19(16)21/h2-14,26H,1H3
InChIKeyDTULOADVFBGGMG-UHFFFAOYSA-N
MW411.41 g/mol
LogP5.01
Rot. Bonds4

About [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate

[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate (PubChem CID 3601084) has the molecular formula C25H17NO5 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
PubChem CID3601084
Molecular FormulaC25H17NO5
Molecular Weight411.41 g/mol
Exact Mass411.11
IUPAC Name[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c[nH]c4ccccc24)C3=O)c1
InChIInChI=1S/C25H17NO5/c1-29-17-6-4-5-15(11-17)25(28)30-18-9-10-20-22(13-18)31-23(24(20)27)12-16-14-26-21-8-3-2-7-19(16)21/h2-14,26H,1H3
InChIKeyDTULOADVFBGGMG-UHFFFAOYSA-N
XLogP5.01
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3712007
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5159697
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
6-methoxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69003793
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-6-carboxamide
CID 67028477
2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 3778988
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 18835957
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3696610

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
The IUPAC name of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate (CID 3601084) is [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate.
What is the SMILES notation for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
The canonical SMILES for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c[nH]c4ccccc24)C3=O)c1.
What is the InChIKey of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
The InChIKey is DTULOADVFBGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO5/c1-29-17-6-4-5-15(11-17)25(28)30-18-9-10-20-22(13-18)31-23(24(20)27)12-16-14-26-21-8-3-2-7-19(16)21/h2-14,26H,1H3.
What are the key properties of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate?
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate has a molecular weight of 411.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate is sourced from PubChem (CID 3601084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).