(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid

C18H15NO4 — CID 58101368

IUPAC(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
SMILESCOc1cccc(CN2C(=O)/C(=C/C(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H15NO4/c1-23-13-6-4-5-12(9-13)11-19-16-8-3-2-7-14(16)15(18(19)22)10-17(20)21/h2-10H,11H2,1H3,(H,20,21)/b15-10+
InChIKeyWFZKAVCEAMTVKW-XNTDXEJSSA-N
MW309.32 g/mol
LogP2.71
Rot. Bonds4

About (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid

(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid (PubChem CID 58101368) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
PubChem CID58101368
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
SMILESCOc1cccc(CN2C(=O)/C(=C/C(=O)O)c3ccccc32)c1
InChIInChI=1S/C18H15NO4/c1-23-13-6-4-5-12(9-13)11-19-16-8-3-2-7-14(16)15(18(19)22)10-17(20)21/h2-10H,11H2,1H3,(H,20,21)/b15-10+
InChIKeyWFZKAVCEAMTVKW-XNTDXEJSSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-fluoro-1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 76656070
2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide
CID 46089871
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46089846
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663
1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 17023570
4-amino-2-[(3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 850937
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
methyl (2E)-2-[1-[(4-nitrophenyl)methyl]-2-oxoindol-3-ylidene]acetate
CID 132556997
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid (CID 58101368) is (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid is COc1cccc(CN2C(=O)/C(=C/C(=O)O)c3ccccc32)c1.
What is the InChIKey of (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid?
The InChIKey is WFZKAVCEAMTVKW-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-13-6-4-5-12(9-13)11-19-16-8-3-2-7-14(16)15(18(19)22)10-17(20)21/h2-10H,11H2,1H3,(H,20,21)/b15-10+.
What are the key properties of (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid?
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid is sourced from PubChem (CID 58101368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).