2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid

C18H15NO3 — CID 58201658

IUPAC2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid
SMILESC/C(=C1\C(=O)N(CC(=O)O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H15NO3/c1-12(13-7-3-2-4-8-13)17-14-9-5-6-10-15(14)19(18(17)22)11-16(20)21/h2-10H,11H2,1H3,(H,20,21)/b17-12+
InChIKeyBFKWSIATMVYAJV-SFQUDFHCSA-N
MW293.32 g/mol
LogP3.05
Rot. Bonds3

About 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid

2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid (PubChem CID 58201658) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid
PubChem CID58201658
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid
SMILESC/C(=C1\C(=O)N(CC(=O)O)c2ccccc21)c1ccccc1
InChIInChI=1S/C18H15NO3/c1-12(13-7-3-2-4-8-13)17-14-9-5-6-10-15(14)19(18(17)22)11-16(20)21/h2-10H,11H2,1H3,(H,20,21)/b17-12+
InChIKeyBFKWSIATMVYAJV-SFQUDFHCSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate
CID 175276403
benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate
CID 10456510
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate
CID 75601704
(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
CID 15429277
acetic acid;tris(2-[(3Z)-3-(3-acetyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-2-oxoindol-1-yl]acetic acid)
CID 146121060
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
2-(2,3-dioxoindol-1-yl)-N,N-diphenylacetamide
CID 4713777
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 3916382
1-(3-methoxy-2-oxopropyl)indole-2,3-dione
CID 107507634

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid (CID 58201658) is 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid is C/C(=C1\C(=O)N(CC(=O)O)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid?
The InChIKey is BFKWSIATMVYAJV-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12(13-7-3-2-4-8-13)17-14-9-5-6-10-15(14)19(18(17)22)11-16(20)21/h2-10H,11H2,1H3,(H,20,21)/b17-12+.
What are the key properties of 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid?
2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid is sourced from PubChem (CID 58201658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).